Table 4.
Molinspiration calculations of compounds 1–6 and Penicillin G (SD).
| Compound |
Molinspiration calculations[a] |
Drug-likeness[b] |
||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| TPSA | NONH | NV | VOL | GPCRL | ICM | KI | NRL | PI | EI | |
| 1 | 59 | 1 | 0 | 248 | -0.02 | 0.03 | -0.01 | 0.01 | -0.08 | 0.12 |
| 2 | 69 | 1 | 0 | 274 | -0.08 | -0.04 | -0.01 | 0.03 | -0.07 | 0.06 |
| 3 | 59 | 1 | 0 | 265 | -0.05 | -0.06 | -0.04 | 0.01 | -0.11 | 0.05 |
| 4 | 59 | 1 | 0 | 266 | -0.11 | -0.06 | -0.04 | -0.08 | -0.17 | 0.03 |
| 5 | 59 | 1 | 0 | 262 | -0.00 | 0.02 | -0.01 | 0.02 | -0.09 | 0.08 |
| 6 | 105 | 1 | 0 | 271 | -0.14 | -0.04 | -0.13 | -0.05 | -0.15 | -0.02 |
| SD[c] | 87 | 2 | 0 | 288 | 0.10 | -0.42 | -0.71 | -0.37 | 0.86 | 0.30 |
[a]TPSA: Total molecular polar surface area; NONH: number of OH—N and O—NH interaction, NV: number of violation of five Lipinsky rules; VOL: volume.[b]GPCRL: GPCR ligand; ICM: Ion Channel Modulator; KI: Kinase Inhibitor; NRL: Nuclear Receptor Ligand; PI: Protease Inhibitor; EI: Enzyme Inhibitor.[c]SD: Standard Drug (Penicillin G).