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| SMILES: | S(=O)(=O)([O-])CCC[n+]1c2cc(ccc2n(CC)c1C)C(=O)Nc1ccccc1 |
| InChI: | InChI=1/C20H23N3O4S/c1-3-22-15(2)23(12-7-13-28(25,26)27)19-14-16(10-11-18(19)22)20(24)21-17-8-5-4-6-9-17/h4-6,8-11,14H,3,7,12-13H2,1-2H3,(H-,21,24,25,26,27) |
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Potential Energy Epot(MMFF94)=45.0073 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 401.487 g/mol | logS: -4.15154 | SlogP: 2.97752 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0349171 | Sterimol/B1: 2.42744 | Sterimol/B2: 2.7686 | Sterimol/B3: 3.87902 | |||
| Sterimol/B4: 12.3119 | Sterimol/L: 17.0369 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 664.565 | Positive charged surface: 366.785 | Negative charged surface: 297.781 | Volume: 373 | |||
| Hydrophobic surface: 461.954 | Hydrophilic surface: 202.611 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 3 | Basic groups: 2 | |||
| 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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