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| SMILES: | S(=O)(=O)(N1CCC(CC1)C)c1cc2c(n(cc2)CC(=O)NC2CCCCCC2)cc1 |
| InChI: | InChI=1/C23H33N3O3S/c1-18-10-14-26(15-11-18)30(28,29)21-8-9-22-19(16-21)12-13-25(22)17-23(27)24-20-6-4-2-3-5-7-20/h8-9,12-13,16,18,20H,2-7,10-11,14-15,17H2,1H3,(H,24,27) |
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Potential Energy Epot(MMFF94)=56.0131 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 431.601 g/mol | logS: -4.91065 | SlogP: 4.1673 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0433095 | Sterimol/B1: 3.48347 | Sterimol/B2: 3.55487 | Sterimol/B3: 4.84018 | |||
| Sterimol/B4: 6.68315 | Sterimol/L: 21.3638 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 724.513 | Positive charged surface: 501.005 | Negative charged surface: 218.403 | Volume: 419.5 | |||
| Hydrophobic surface: 604.188 | Hydrophilic surface: 120.325 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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.