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| SMILES: | ClC(Cl)(Cl)C(NC(=O)C)NC(=S)Nc1ccc(S(=O)([O-])=[NH])cc1 |
| InChI: | InChI=1/C11H13Cl3N4O3S2/c1-6(19)16-9(11(12,13)14)18-10(22)17-7-2-4-8(5-3-7)23(15,20)21/h2-5,9H,1H3,(H5,15,16,17,18,19,20,21,22)/p-1/t9-/m1/s1 |
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Potential Energy Epot(MMFF94)=38.4309 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 418.733 g/mol | logS: -5.36425 | SlogP: 2.1969 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.073702 | Sterimol/B1: 2.29547 | Sterimol/B2: 3.15322 | Sterimol/B3: 4.71951 | |||
| Sterimol/B4: 7.69178 | Sterimol/L: 16.7274 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 603.765 | Positive charged surface: 186.948 | Negative charged surface: 416.816 | Volume: 319 | |||
| Hydrophobic surface: 235.948 | Hydrophilic surface: 367.817 | |||||
| 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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