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| SMILES: | ClC(Cl)(Cl)C(NC(=O)CC)NC(=S)Nc1ccc(S(=O)([O-])=[NH])cc1 |
| InChI: | InChI=1/C12H15Cl3N4O3S2/c1-2-9(20)18-10(12(13,14)15)19-11(23)17-7-3-5-8(6-4-7)24(16,21)22/h3-6,10H,2H2,1H3,(H5,16,17,18,19,20,21,22,23)/p-1/t10-/m0/s1 |
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Potential Energy Epot(MMFF94)=36.9062 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 432.76 g/mol | logS: -5.56602 | SlogP: 2.587 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0434861 | Sterimol/B1: 2.25029 | Sterimol/B2: 3.50812 | Sterimol/B3: 4.45163 | |||
| Sterimol/B4: 8.51448 | Sterimol/L: 17.5 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 637.959 | Positive charged surface: 223.989 | Negative charged surface: 413.97 | Volume: 335.375 | |||
| Hydrophobic surface: 254.594 | Hydrophilic surface: 383.365 | |||||
| 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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