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| SMILES: | S(=O)(=O)(N1CCCC1C(=O)NCc1ccc(cc1)C(C)C)c1cc2c(cc1)cccc2 |
| InChI: | InChI=1/C25H28N2O3S/c1-18(2)20-11-9-19(10-12-20)17-26-25(28)24-8-5-15-27(24)31(29,30)23-14-13-21-6-3-4-7-22(21)16-23/h3-4,6-7,9-14,16,18,24H,5,8,15,17H2,1-2H3,(H,26,28)/t24-/m0/s1 |
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Potential Energy Epot(MMFF94)=87.6388 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 436.576 g/mol | logS: -7.17353 | SlogP: 4.6991 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0581155 | Sterimol/B1: 3.42058 | Sterimol/B2: 4.49563 | Sterimol/B3: 4.69128 | |||
| Sterimol/B4: 8.10835 | Sterimol/L: 19.7206 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 733.67 | Positive charged surface: 441.931 | Negative charged surface: 280.719 | Volume: 421.625 | |||
| Hydrophobic surface: 618.52 | Hydrophilic surface: 115.15 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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.