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| SMILES: | Clc1ccc(cc1)C(NC(=O)N)CC(=O)NCc1ccc(S(=O)([O-])=[NH])cc1 |
| InChI: | InChI=1/C17H19ClN4O4S/c18-13-5-3-12(4-6-13)15(22-17(19)24)9-16(23)21-10-11-1-7-14(8-2-11)27(20,25)26/h1-8,15H,9-10H2,(H6,19,20,21,22,23,24,25,26)/p-1/t15-/m0/s1 |
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Potential Energy Epot(MMFF94)=1.64889 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 409.874 g/mol | logS: -4.2859 | SlogP: 2.0894 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0653849 | Sterimol/B1: 2.39802 | Sterimol/B2: 5.1991 | Sterimol/B3: 5.74054 | |||
| Sterimol/B4: 5.88422 | Sterimol/L: 19.3181 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 677.872 | Positive charged surface: 324.575 | Negative charged surface: 353.297 | Volume: 352.375 | |||
| Hydrophobic surface: 412.434 | Hydrophilic surface: 265.438 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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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