Table 3.
Prediction of the molecular descriptors (Lipinski rules of five) for compounds ST1–ST15 by Swissadme.
| Compounds | MW a g/mol |
MLogP b | RB c | HBA d | HBD e | TPSA f Å2 |
LogS (ESOL) g | Violations h |
|---|---|---|---|---|---|---|---|---|
| ST1 | 317.79 | 3.16 | 4 | 3 | 1 | 75.28 | −4.98 | 0 |
| ST2 | 317.79 | 3.16 | 4 | 3 | 1 | 75.28 | −4.98 | 0 |
| ST3 | 317.79 | 3.16 | 4 | 3 | 1 | 75.28 | −4.98 | 0 |
| ST4 | 301.34 | 3.03 | 4 | 4 | 1 | 75.28 | −4.54 | 0 |
| ST5 | 301.34 | 3.03 | 4 | 4 | 1 | 75.28 | −4.54 | 0 |
| ST6 | 301.34 | 3.03 | 4 | 4 | 1 | 75.28 | −4.54 | 0 |
| ST7 | 313.37 | 2.33 | 5 | 4 | 1 | 84.51 | −4.45 | 0 |
| ST8 | 313.37 | 2.33 | 5 | 4 | 1 | 84.51 | −4.45 | 0 |
| ST9 | 313.37 | 2.33 | 5 | 4 | 1 | 84.51 | −4.45 | 0 |
| ST10 | 351.35 | 3.25 | 5 | 6 | 1 | 75.28 | −5.21 | 0 |
| ST11 | 351.35 | 3.25 | 5 | 6 | 1 | 75.28 | −5.21 | 0 |
| ST12 | 351.35 | 3.25 | 5 | 6 | 1 | 75.28 | −5.21 | 0 |
| ST13 | 328.35 | 1.6 | 5 | 5 | 1 | 121.10 | −4.77 | 0 |
| ST14 | 328.35 | 1.6 | 5 | 5 | 1 | 121.10 | −4.77 | 0 |
| ST15 | 328.35 | 1.6 | 5 | 5 | 1 | 121.10 | −4.77 | 0 |
a Molecular weight; b lipophilicity (MLog Po/w); c number of rotatable bond; d number of hydrogen bond acceptor; e number of hydrogen bond donor; f topological polar surface area; g estimating aqueous solubility; h violations from Lipinski’s rule.