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| SMILES: | S(=O)(=O)(N1CC(CCC1)C(=O)NC(C)c1ccccc1)c1c2ncccc2ccc1 |
| InChI: | InChI=1/C23H25N3O3S/c1-17(18-8-3-2-4-9-18)25-23(27)20-12-7-15-26(16-20)30(28,29)21-13-5-10-19-11-6-14-24-22(19)21/h2-6,8-11,13-14,17,20H,7,12,15-16H2,1H3,(H,25,27)/t17-,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=59.1325 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.537 g/mol | logS: -4.46352 | SlogP: 3.6084 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.169751 | Sterimol/B1: 2.87961 | Sterimol/B2: 4.38333 | Sterimol/B3: 5.10537 | |||
| Sterimol/B4: 7.41312 | Sterimol/L: 15.3117 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 665.876 | Positive charged surface: 395.72 | Negative charged surface: 266.309 | Volume: 397.375 | |||
| Hydrophobic surface: 557.726 | Hydrophilic surface: 108.15 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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.