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| SMILES: | S(=O)(=O)(N1CC(CCC1)C(=O)Nc1ccccc1C)c1nc[nH]c1 |
| InChI: | InChI=1/C16H20N4O3S/c1-12-5-2-3-7-14(12)19-16(21)13-6-4-8-20(10-13)24(22,23)15-9-17-11-18-15/h2-3,5,7,9,11,13H,4,6,8,10H2,1H3,(H,17,18)(H,19,21)/t13-/m0/s1 |
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Potential Energy Epot(MMFF94)=76.7294 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 348.427 g/mol | logS: -2.67968 | SlogP: 1.75752 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0618108 | Sterimol/B1: 3.1145 | Sterimol/B2: 3.44268 | Sterimol/B3: 4.51974 | |||
| Sterimol/B4: 6.17859 | Sterimol/L: 17.2719 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 581.635 | Positive charged surface: 376.731 | Negative charged surface: 204.904 | Volume: 312.5 | |||
| Hydrophobic surface: 442.789 | Hydrophilic surface: 138.846 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.