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| SMILES: | S(=O)(=O)(N1CCC(CC1)C)c1cc2c(n(cc2)CC(=O)NC2CCCCC2)cc1 |
| InChI: | InChI=1/C22H31N3O3S/c1-17-9-13-25(14-10-17)29(27,28)20-7-8-21-18(15-20)11-12-24(21)16-22(26)23-19-5-3-2-4-6-19/h7-8,11-12,15,17,19H,2-6,9-10,13-14,16H2,1H3,(H,23,26) |
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Potential Energy Epot(MMFF94)=37.9829 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 417.574 g/mol | logS: -4.39543 | SlogP: 3.7772 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0357712 | Sterimol/B1: 3.3058 | Sterimol/B2: 3.50012 | Sterimol/B3: 4.8938 | |||
| Sterimol/B4: 6.59518 | Sterimol/L: 21.5751 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 709.511 | Positive charged surface: 489.698 | Negative charged surface: 214.708 | Volume: 402.625 | |||
| Hydrophobic surface: 587.09 | Hydrophilic surface: 122.421 | |||||
| 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.