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| SMILES: | S(=O)(=O)(N1CC(CCC1)C)c1ccc(S(=O)(=O)N(Cc2ccccc2)C2CCCCC2C)c c1 |
| InChI: | InChI=1/C26H36N2O4S2/c1-21-9-8-18-27(19-21)33(29,30)24-14-16-25(17-15-24)34(31,32)28(20-23-11-4-3-5-12-23)26-13-7-6-10-22(26)2/h3-5,11-12,14-17,21-22,26H,6-10,13,18-20H2,1-2H3/t21-,22-,26-/m1/s1 |
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Potential Energy Epot(MMFF94)=71.1724 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 504.716 g/mol | logS: -5.60873 | SlogP: 5.1432 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0829161 | Sterimol/B1: 2.37547 | Sterimol/B2: 4.70598 | Sterimol/B3: 7.15215 | |||
| Sterimol/B4: 7.38988 | Sterimol/L: 18.3141 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 734.397 | Positive charged surface: 471.751 | Negative charged surface: 262.646 | Volume: 474.25 | |||
| Hydrophobic surface: 598.401 | Hydrophilic surface: 135.996 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.