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| SMILES: | S(CCC(NC(OCc1ccccc1)=O)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-] )C |
| InChI: | InChI=1/C24H27N3O5S/c1-33-12-11-20(27-24(31)32-15-16-7-3-2-4-8-16)22(28)26-21(23(29)30)13-17-14-25-19-10-6-5-9-18(17)19/h2-10,14,20-21,25H,11-13,15H2,1H3,(H,26,28)(H,27,31)(H,29,30)/p-1/t20-,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=51.6851 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 468.554 g/mol | logS: -5.34961 | SlogP: 2.25957 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.108065 | Sterimol/B1: 2.51045 | Sterimol/B2: 3.76991 | Sterimol/B3: 3.97469 | |||
| Sterimol/B4: 12.8198 | Sterimol/L: 17.4677 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 725.817 | Positive charged surface: 404.263 | Negative charged surface: 318.675 | Volume: 440.375 | |||
| Hydrophobic surface: 503.03 | Hydrophilic surface: 222.787 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| 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: 0 | ||||
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