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| SMILES: | S(=O)(=O)(N1CCC(CC1)C)c1cc2c(n(cc2)CC(=O)NC2CC2)cc1 |
| InChI: | InChI=1/C19H25N3O3S/c1-14-6-10-22(11-7-14)26(24,25)17-4-5-18-15(12-17)8-9-21(18)13-19(23)20-16-2-3-16/h4-5,8-9,12,14,16H,2-3,6-7,10-11,13H2,1H3,(H,20,23) |
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Potential Energy Epot(MMFF94)=44.1772 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 375.493 g/mol | logS: -3.47667 | SlogP: 2.6069 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0389747 | Sterimol/B1: 2.77668 | Sterimol/B2: 3.53117 | Sterimol/B3: 5.07089 | |||
| Sterimol/B4: 6.27598 | Sterimol/L: 20.0604 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 647.887 | Positive charged surface: 421.375 | Negative charged surface: 221.406 | Volume: 358.25 | |||
| Hydrophobic surface: 476.357 | Hydrophilic surface: 171.53 | |||||
| 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.