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| SMILES: | S(=O)(=O)(N1CCCc2c1cccc2)c1cc(ccc1)C(=O)Nc1cc(ccc1)C(=O)[O-] |
| InChI: | InChI=1/C23H20N2O5S/c26-22(24-19-10-3-8-18(14-19)23(27)28)17-7-4-11-20(15-17)31(29,30)25-13-5-9-16-6-1-2-12-21(16)25/h1-4,6-8,10-12,14-15H,5,9,13H2,(H,24,26)(H,27,28)/p-1 |
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Potential Energy Epot(MMFF94)=74.9156 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 435.48 g/mol | logS: -5.70778 | SlogP: 2.44387 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.07344 | Sterimol/B1: 2.35172 | Sterimol/B2: 2.8225 | Sterimol/B3: 5.92295 | |||
| Sterimol/B4: 8.98803 | Sterimol/L: 17.6155 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 666.835 | Positive charged surface: 339.333 | Negative charged surface: 327.502 | Volume: 390.125 | |||
| Hydrophobic surface: 486.522 | Hydrophilic surface: 180.313 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | 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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