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| SMILES: | S(=O)(=O)(N1CCCC1C(=O)Nc1ccc(cc1C)C)c1c2ncccc2ccc1 |
| InChI: | InChI=1/C22H23N3O3S/c1-15-10-11-18(16(2)14-15)24-22(26)19-8-5-13-25(19)29(27,28)20-9-3-6-17-7-4-12-23-21(17)20/h3-4,6-7,9-12,14,19H,5,8,13H2,1-2H3,(H,24,26)/t19-/m1/s1 |
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Potential Energy Epot(MMFF94)=100.693 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 409.51 g/mol | logS: -5.07018 | SlogP: 3.64344 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.156841 | Sterimol/B1: 3.15127 | Sterimol/B2: 3.55948 | Sterimol/B3: 5.93499 | |||
| Sterimol/B4: 7.34388 | Sterimol/L: 17.3433 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 654.412 | Positive charged surface: 393.94 | Negative charged surface: 255.555 | Volume: 380.375 | |||
| Hydrophobic surface: 587.992 | Hydrophilic surface: 66.42 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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.