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| SMILES: | S(=O)(=O)(N1CC(CCC1)C(=O)Nc1cc(ccc1)C)c1nc[nH]c1 |
| InChI: | InChI=1/C16H20N4O3S/c1-12-4-2-6-14(8-12)19-16(21)13-5-3-7-20(10-13)24(22,23)15-9-17-11-18-15/h2,4,6,8-9,11,13H,3,5,7,10H2,1H3,(H,17,18)(H,19,21)/t13-/m0/s1 |
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Potential Energy Epot(MMFF94)=72.5413 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 348.427 g/mol | logS: -2.99313 | SlogP: 1.75752 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.05674 | Sterimol/B1: 3.30779 | Sterimol/B2: 4.41795 | Sterimol/B3: 4.71206 | |||
| Sterimol/B4: 5.08192 | Sterimol/L: 18.1356 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 586.479 | Positive charged surface: 383.521 | Negative charged surface: 202.958 | Volume: 315.875 | |||
| Hydrophobic surface: 434.54 | Hydrophilic surface: 151.939 | |||||
| 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.