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| SMILES: | S(=O)(=O)(N1CCC(CC1)C)c1cc2c(n(cc2)CC(=O)NCCCC)cc1 |
| InChI: | InChI=1/C20H29N3O3S/c1-3-4-10-21-20(24)15-22-11-9-17-14-18(5-6-19(17)22)27(25,26)23-12-7-16(2)8-13-23/h5-6,9,11,14,16H,3-4,7-8,10,12-13,15H2,1-2H3,(H,21,24) |
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Potential Energy Epot(MMFF94)=30.8289 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 391.536 g/mol | logS: -3.96849 | SlogP: 3.2446 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0727185 | Sterimol/B1: 2.79245 | Sterimol/B2: 4.40691 | Sterimol/B3: 5.28595 | |||
| Sterimol/B4: 7.08193 | Sterimol/L: 19.8937 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 682.66 | Positive charged surface: 471.502 | Negative charged surface: 207.188 | Volume: 381.25 | |||
| Hydrophobic surface: 522.495 | Hydrophilic surface: 160.165 | |||||
| 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.