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| SMILES: | s1ccnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(OCCC)cc2)cc1 |
| InChI: | InChI=1/C20H20N4O4S3/c1-2-12-28-16-7-3-14(4-8-16)18(25)23-19(29)22-15-5-9-17(10-6-15)31(26,27)24-20-21-11-13-30-20/h3-11,13H,2,12H2,1H3,(H,21,24)(H2,22,23,25,29) |
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Potential Energy Epot(MMFF94)=130.299 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 476.602 g/mol | logS: -6.53093 | SlogP: 3.8595 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0143352 | Sterimol/B1: 2.96921 | Sterimol/B2: 3.38705 | Sterimol/B3: 3.70418 | |||
| Sterimol/B4: 7.47179 | Sterimol/L: 22.6116 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 733.797 | Positive charged surface: 410.472 | Negative charged surface: 323.325 | Volume: 402.375 | |||
| Hydrophobic surface: 485.612 | Hydrophilic surface: 248.185 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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.