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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-/m1/s1 |
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Potential Energy Epot(MMFF94)=75.8967 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: 0.141727 | Sterimol/B1: 2.98468 | Sterimol/B2: 3.50042 | Sterimol/B3: 5.69346 | |||
| Sterimol/B4: 5.78967 | Sterimol/L: 15.3755 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 570.354 | Positive charged surface: 366.285 | Negative charged surface: 204.069 | Volume: 312.625 | |||
| Hydrophobic surface: 426.225 | Hydrophilic surface: 144.129 | |||||
| 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.