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| SMILES: | s1c2CCCCc2c2c1nc(nc2NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])C |
| InChI: | InChI=1/C22H22N4O2S/c1-12-24-20(19-15-7-3-5-9-18(15)29-21(19)25-12)26-17(22(27)28)10-13-11-23-16-8-4-2-6-14(13)16/h2,4,6,8,11,17,23H,3,5,7,9-10H2,1H3,(H,27,28)(H,24,25,26)/p-1/t17-/m0/s1 |
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Potential Energy Epot(MMFF94)=58.7923 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 405.502 g/mol | logS: -6.11705 | SlogP: 3.13283 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.261675 | Sterimol/B1: 2.56841 | Sterimol/B2: 3.61375 | Sterimol/B3: 7.48833 | |||
| Sterimol/B4: 8.494 | Sterimol/L: 14.2405 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 600.294 | Positive charged surface: 373.187 | Negative charged surface: 221.308 | Volume: 373.25 | |||
| Hydrophobic surface: 457.035 | Hydrophilic surface: 143.259 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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