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| SMILES: | S(=O)(=O)(N1CCc2c1cccc2)c1cc(ccc1)C(=O)NC1CCCc2c1cccc2 |
| InChI: | InChI=1/C25H24N2O3S/c28-25(26-23-13-6-9-18-7-1-3-12-22(18)23)20-10-5-11-21(17-20)31(29,30)27-16-15-19-8-2-4-14-24(19)27/h1-5,7-8,10-12,14,17,23H,6,9,13,15-16H2,(H,26,28)/t23-/m0/s1 |
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Potential Energy Epot(MMFF94)=96.1145 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 432.544 g/mol | logS: -6.12106 | SlogP: 4.34084 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0855148 | Sterimol/B1: 2.56389 | Sterimol/B2: 4.36598 | Sterimol/B3: 5.33871 | |||
| Sterimol/B4: 7.30031 | Sterimol/L: 19.2232 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 689.913 | Positive charged surface: 397.472 | Negative charged surface: 292.44 | Volume: 403.375 | |||
| Hydrophobic surface: 607.393 | Hydrophilic surface: 82.52 | |||||
| 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.