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| SMILES: | Clc1cc(Cl)ccc1C1Nc2c(cc(S(=O)([O-])=[NH])cc2)C2C1CC=C2 |
| InChI: | InChI=1/C18H15Cl2N2O2S/c19-10-4-6-14(16(20)8-10)18-13-3-1-2-12(13)15-9-11(25(21,23)24)5-7-17(15)22-18/h1-2,4-9,12-13,18,22H,3H2,(H-,21,23,24)/q-1/t12-,13+,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=63.6265 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 394.302 g/mol | logS: -5.34016 | SlogP: 4.887 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0886479 | Sterimol/B1: 2.59054 | Sterimol/B2: 3.00197 | Sterimol/B3: 4.92082 | |||
| Sterimol/B4: 7.44138 | Sterimol/L: 17.3438 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 577.855 | Positive charged surface: 237.4 | Negative charged surface: 340.455 | Volume: 330.625 | |||
| Hydrophobic surface: 430.577 | Hydrophilic surface: 147.278 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 0 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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