Table 3.
Drug-likeness and water solubility of the top five (5) hits and five (5) known drugs (where No. HA = Number of H-bond acceptors, MW = Molecular weight, No. HD = Number of H-bond donors, Bio Sc = Bioavailability Score).
| Compound ZINC ID/Name | Number of Lipinski’s Rules Violated | MW (g/mol) | No. HA | No. HD | xLogP | Water Solubility (mg/mL) | Log S | Bio. Sc |
|---|---|---|---|---|---|---|---|---|
| ZINC95486006 | 3 | 666.805 | 12 | 7 | 0.86 | Moderately soluble | −4.46 | 0.17 |
| ZINC95486007 | 3 | 668.821 | 12 | 7 | 1.02 | Moderately soluble | −4.86 | 0.17 |
| ZINC38143792 | 0 | 487.701 | 5 | 3 | 4.93 | Moderately soluble | −5.92 | 0.56 |
| ZINC95485880 | 0 | 416.561 | 3 | 2 | 3.79 | Moderately soluble | −5.03 | 0.55 |
| ZINC95486305 | 1 | 500.362 | 7 | 2 | 2.49 | Soluble | −3.72 | 0.55 |
| RIFAMPICIN | 3 | 822.94 | 14 | 6 | 3.07 | Poorly soluble | −8.18 | 0.17 |
| STREPTOMYCIN | 3 | 581.57 | 15 | 11 | −5.83 | Soluble | 1.80 | 0.17 |
| CLARITHROMYCIN | 2 | 747.95 | 14 | 4 | 2.13 | Moderately soluble | −5.94 | 0.17 |
| MOXIFLOXACIN | 0 | 401.43 | 6 | 3 | 1.85 | Soluble | −2.70 | 0.55 |
| AMIKACIN | 3 | 585.60 | 17 | 13 | −5.91 | Highly Soluble | 2.23 | 0.17 |