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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-/m1/s1 |
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Potential Energy Epot(MMFF94)=53.1931 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: 0.0573081 | Sterimol/B1: 2.79744 | Sterimol/B2: 3.54088 | Sterimol/B3: 4.85731 | |||
| Sterimol/B4: 6.77178 | Sterimol/L: 19.6649 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 640.432 | Positive charged surface: 295.358 | Negative charged surface: 345.074 | Volume: 346.75 | |||
| Hydrophobic surface: 464.642 | Hydrophilic surface: 175.79 | |||||
| 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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