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| SMILES: | S(=O)([O-])(=[NH])c1cc2C3C(CC=C3)C(Nc2cc1)c1ccc(F)cc1 |
| InChI: | InChI=1/C18H16FN2O2S/c19-12-6-4-11(5-7-12)18-15-3-1-2-14(15)16-10-13(24(20,22)23)8-9-17(16)21-18/h1-2,4-10,14-15,18,21H,3H2,(H-,20,22,23)/q-1/t14-,15+,18+/m0/s1 |
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Potential Energy Epot(MMFF94)=67.7377 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 343.402 g/mol | logS: -4.16656 | SlogP: 3.7193 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.189903 | Sterimol/B1: 3.15803 | Sterimol/B2: 3.5674 | Sterimol/B3: 4.882 | |||
| Sterimol/B4: 5.67815 | Sterimol/L: 15.1058 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 531.126 | Positive charged surface: 275.353 | Negative charged surface: 255.773 | Volume: 303.375 | |||
| Hydrophobic surface: 385.733 | Hydrophilic surface: 145.393 | |||||
| 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: 0 | Oprea's lead like rule: 1 | ||||
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