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| SMILES: | S(=O)(=O)(NC(C)c1ccccc1)c1ccc(cc1)CCC(=O)Nc1ccc(NC(=O)C)cc1 |
| InChI: | InChI=1/C25H27N3O4S/c1-18(21-6-4-3-5-7-21)28-33(31,32)24-15-8-20(9-16-24)10-17-25(30)27-23-13-11-22(12-14-23)26-19(2)29/h3-9,11-16,18,28H,10,17H2,1-2H3,(H,26,29)(H,27,30)/t18-/m0/s1 |
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Potential Energy Epot(MMFF94)=77.2706 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 465.574 g/mol | logS: -5.4408 | SlogP: 4.35127 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0356839 | Sterimol/B1: 2.34924 | Sterimol/B2: 4.13215 | Sterimol/B3: 5.85372 | |||
| Sterimol/B4: 6.93905 | Sterimol/L: 23.2701 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 783.815 | Positive charged surface: 453.52 | Negative charged surface: 330.295 | Volume: 436.625 | |||
| Hydrophobic surface: 600.17 | Hydrophilic surface: 183.645 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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.