Table 6.
The results of VS carried out for lead-like and drug-like descriptors.
| ID | MW (Da) | LogP | HBA | HBD | tPSA (Å2) | RtB | RiB | Rs | MxS | Cs | HA | H/C | Crg | TCrg | SC |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 2 | 156.21 | 0.79 | 3 | 1 | 66.76 | 3 | 7 | 1 | 5 | 6 | 4 | 0.67 | 1 | −1 | 0 |
| 3a | 278.76 | 3.54 | 3 | 1 | 66.76 | 4 | 14 | 2 | 6 | 13 | 5 | 0.38 | 0 | 0 | 0 |
| 3b | 313.20 | 4.17 | 3 | 1 | 66.76 | 4 | 14 | 2 | 6 | 13 | 6 | 0.46 | 0 | 0 | 0 |
| 3c | 289.31 | 2.74 | 6 | 1 | 112.58 | 5 | 16 | 2 | 6 | 13 | 7 | 0.54 | 0 | 0 | 0 |
| 3d | 327.42 | 3.64 | 4 | 1 | 107.89 | 5 | 19 | 3 | 6 | 16 | 6 | 0.38 | 0 | 0 | 0 |
| 3e | 346.79 | 3.18 | 5 | 1 | 96.97 | 4 | 20 | 2 | 10 | 16 | 7 | 0.44 | 0 | 0 | 0 |
| 3f | 323.21 | 3.61 | 3 | 1 | 66.76 | 4 | 14 | 2 | 6 | 13 | 5 | 0.38 | 0 | 0 | 0 |
| 3g | 290.34 | 2.53 | 5 | 2 | 96.22 | 5 | 14 | 2 | 6 | 14 | 6 | 0.43 | 0 | 0 | 0 |
| 3h | 260.31 | 2.56 | 4 | 2 | 86.99 | 4 | 14 | 2 | 6 | 13 | 5 | 0.38 | 0 | 0 | 0 |
| 5 | 192.24 | 1.70 | 3 | 1 | 73.08 | 2 | 12 | 2 | 6 | 9 | 4 | 0.44 | 1 | -1 | 0 |
| 6a | 314.79 | 4.46 | 3 | 1 | 66.76 | 3 | 19 | 3 | 6 | 16 | 5 | 0.31 | 0 | 0 | 0 |
| 6b | 349.23 | 5.09 | 3 | 1 | 66.76 | 3 | 19 | 3 | 6 | 16 | 6 | 0.38 | 0 | 0 | 0 |
| 6c | 325.34 | 3.66 | 6 | 1 | 112.58 | 4 | 21 | 3 | 6 | 16 | 7 | 0.44 | 0 | 0 | 0 |
| 6d | 363.46 | 4.56 | 4 | 1 | 107.89 | 4 | 24 | 4 | 6 | 19 | 6 | 0.32 | 0 | 0 | 0 |
| 6e | 382.82 | 4.09 | 5 | 1 | 96.97 | 3 | 25 | 3 | 10 | 19 | 7 | 0.37 | 0 | 0 | 0 |
| 8 | 242.30 | 2.95 | 3 | 1 | 73.08 | 2 | 17 | 2 | 10 | 13 | 4 | 0.31 | 1 | −1 | 0 |
| 9a | 364.85 | 5.71 | 3 | 1 | 66.76 | 3 | 24 | 3 | 10 | 20 | 5 | 0.25 | 0 | 0 | 0 |
| 9b | 399.29 | 6.34 * | 3 | 1 | 66.76 | 3 | 24 | 3 | 10 | 20 | 6 | 0.30 | 0 | 0 | 0 |
| 9c | 375.40 | 4.91 | 6 | 1 | 112.58 | 4 | 26 | 3 | 10 | 20 | 7 | 0.35 | 0 | 0 | 0 |
| 9d | 413.51 | 5.81 | 4 | 1 | 107.89 | 4 | 29 | 4 | 10 | 23 | 6 | 0.26 | 0 | 0 | 0 |
| 9e | 432.88 | 5.34 | 5 | 1 | 96.97 | 3 | 30 | 3 | 10 | 23 | 7 | 0.30 | 0 | 0 | 0 |
| 10 | 130.17 | 0.15 | 3 | 1 | 66.76 | 1 | 6 | 1 | 5 | 4 | 4 | 1.00 | 1 | −1 | 0 |
| 11 | 177.22 | 1.98 | 2 | 0 | 54.73 | 1 | 12 | 2 | 6 | 9 | 3 | 0.33 | 0 | 0 | 0 |
| Flu | 306.27 | 0.52 | 7 | 1 | 81.65 | 5 | 16 | 3 | 6 | 13 | 9 | 0.69 | 0 | 0 | 1 |
| Ket | 531.43 | 3.26 | 8 | 0 | 69.06 | 7 | 30 | 5 | 6 | 26 | 10 | 0.38 | 0 | 0 | 2 |
| DLStv | 100–600 | −3–6 | ≤12 | ≤5 | ≤180 | ≤11 | ≤30 | ≤6 | ≤18 | 3–35 | 1–15 | 0.1–1.1 | ≤3 | −2–2 | - |
| LLStv | 150–400 | −3–4 | ≤7 | ≤4 | ≤160 | ≤9 | ≤30 | ≤4 | ≤18 | 3–35 | 1–15 | 0.1–1.1 | ≤3 | −2–2 | ≤2 |
| CNStv | 135–582 | −0.2–6.1 | ≤5 | ≤3 | 3–118 | - | - | - | - | - | - | - | - | - | - |
DLStv: Threshold values of the Drug-Like Soft filter; LLStv: Threshold values of the Lead-Like Soft filter; CNStv: Threshold values of the CNS filter; Underlined values: Overpass the thresholds for lead-likeness filters; * bold, italic values: Overpass the thresholds for drug-likeness filters; Red values: Overpass the thresholds for CNS activity filters (penetration of BBB).