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| SMILES: | ClC(Cl)(Cl)C(Nc1ccc(S(=O)([O-])=[NH])cc1)NC(=O)CCC |
| InChI: | InChI=1/C12H16Cl3N3O3S/c1-2-3-10(19)18-11(12(13,14)15)17-8-4-6-9(7-5-8)22(16,20)21/h4-7,11,17H,2-3H2,1H3,(H3,16,18,19,20,21)/p-1/t11-/m1/s1 |
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Potential Energy Epot(MMFF94)=39.6938 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 387.695 g/mol | logS: -4.61775 | SlogP: 3.1026 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0930972 | Sterimol/B1: 2.59534 | Sterimol/B2: 2.80416 | Sterimol/B3: 3.96709 | |||
| Sterimol/B4: 9.29951 | Sterimol/L: 15.0961 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 588.102 | Positive charged surface: 229.407 | Negative charged surface: 358.696 | Volume: 308.625 | |||
| Hydrophobic surface: 273.707 | Hydrophilic surface: 314.395 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 1 | 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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