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| SMILES: | S(=O)([O-])(=[NH])c1ccc(cc1)CCN\C=C\C(=O)C(F)(F)F |
| InChI: | InChI=1/C12H13F3N2O3S/c13-12(14,15)11(18)6-8-17-7-5-9-1-3-10(4-2-9)21(16,19)20/h1-4,6,8H,5,7H2,(H3,16,17,18,19,20)/p-1 |
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Potential Energy Epot(MMFF94)=60.7042 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 321.299 g/mol | logS: -3.12476 | SlogP: 1.85527 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0435768 | Sterimol/B1: 2.50809 | Sterimol/B2: 2.77665 | Sterimol/B3: 4.29651 | |||
| Sterimol/B4: 4.85027 | Sterimol/L: 18.58 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 533.298 | Positive charged surface: 206.996 | Negative charged surface: 326.302 | Volume: 254.625 | |||
| Hydrophobic surface: 258.73 | Hydrophilic surface: 274.568 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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