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| SMILES: | Clc1cc(N2CC(CC2=O)C(=O)Nc2ccc(S(=O)([O-])=[NH])cc2)ccc1C |
| InChI: | InChI=1/C18H18ClN3O4S/c1-11-2-5-14(9-16(11)19)22-10-12(8-17(22)23)18(24)21-13-3-6-15(7-4-13)27(20,25)26/h2-7,9,12H,8,10H2,1H3,(H3,20,21,24,25,26)/p-1/t12-/m0/s1 |
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Potential Energy Epot(MMFF94)=52.9854 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.87 g/mol | logS: -4.41041 | SlogP: 2.61162 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0156264 | Sterimol/B1: 2.98831 | Sterimol/B2: 3.04789 | Sterimol/B3: 3.38817 | |||
| Sterimol/B4: 5.5922 | Sterimol/L: 20.7219 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 641.625 | Positive charged surface: 294.63 | Negative charged surface: 346.995 | Volume: 348.625 | |||
| Hydrophobic surface: 463.764 | Hydrophilic surface: 177.861 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 3 | 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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