Table 5. Drug-likeness predictions of docked ligands evaluated by SwissADMEa.
| Ligand | Mol. wt. (g mol−1) | NRB | NHA | NHD | TPSA (Å2) | log P (c Log P) | Lipinski's rule of five violation |
|---|---|---|---|---|---|---|---|
| 3 | 220.27 | 1 | 1 | 1 | 20.23 | 3.50 | 0 |
| 5 | 205.25 | 1 | 1 | 0 | 12.89 | 3.21 | 0 |
| 6 | 195.26 | 2 | 0 | 1 | 15.79 | 3.11 | 0 |
| 8 | 222.28 | 2 | 1 | 1 | 20.23 | 3.55 | 0 |
| 11 | 260.33 | 2 | 0 | 2 | 31.58 | 3.95 | 0 |
| 13 | 323.39 | 3 | 1 | 2 | 44.47 | 4.12 | 0 |
a
Abbreviations: Mol. wt., molecular weight; NRB, number of rotatable bonds; NHA, number of hydrogen acceptors; NHD, number of hydrogen donors; TPSA, total polar surface area; log P, logarithm of n-octanol-water partition coefficient; c Log P, calculated logarithm of n-octanol-water partition coefficient.