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| SMILES: | Clc1ccc(S(=O)(=O)NC(C(C)C)C(=O)NCCc2ccc(S(=O)([O-])=[NH])cc2 )cc1 |
| InChI: | InChI=1/C19H24ClN3O5S2/c1-13(2)18(23-30(27,28)17-9-5-15(20)6-10-17)19(24)22-12-11-14-3-7-16(8-4-14)29(21,25)26/h3-10,13,18,23H,11-12H2,1-2H3,(H3,21,22,24,25,26)/p-1/t18-/m0/s1 |
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Potential Energy Epot(MMFF94)=37.521 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 472.994 g/mol | logS: -4.94084 | SlogP: 1.97337 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0768675 | Sterimol/B1: 2.85401 | Sterimol/B2: 3.02876 | Sterimol/B3: 4.59295 | |||
| Sterimol/B4: 9.12012 | Sterimol/L: 17.647 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 682.947 | Positive charged surface: 313.099 | Negative charged surface: 369.848 | Volume: 405.875 | |||
| Hydrophobic surface: 448.506 | Hydrophilic surface: 234.441 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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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