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| SMILES: | s1cccc1C([NH+]1CCCC1C(O)=O)c1ccccc1C(F)(F)F |
| InChI: | InChI=1/C17H16F3NO2S/c18-17(19,20)12-6-2-1-5-11(12)15(14-8-4-10-24-14)21-9-3-7-13(21)16(22)23/h1-2,4-6,8,10,13,15H,3,7,9H2,(H,22,23)/p+1/t13-,15-/m1/s1 |
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Potential Energy Epot(MMFF94)=46.4939 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 356.388 g/mol | logS: -4.41128 | SlogP: 3.3952 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.417592 | Sterimol/B1: 2.52193 | Sterimol/B2: 3.07875 | Sterimol/B3: 6.43803 | |||
| Sterimol/B4: 8.35663 | Sterimol/L: 10.2874 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 521.983 | Positive charged surface: 258.785 | Negative charged surface: 263.198 | Volume: 307.5 | |||
| Hydrophobic surface: 372.61 | Hydrophilic surface: 149.373 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| 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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