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| SMILES: | s1c(ccc1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])C#CC(O)(C)C |
| InChI: | InChI=1/C21H20N2O4S/c1-21(2,27)10-9-14-7-8-18(28-14)19(24)23-17(20(25)26)11-13-12-22-16-6-4-3-5-15(13)16/h3-8,12,17,22,27H,11H2,1-2H3,(H,23,24)(H,25,26)/p-1/t17-/m0/s1 |
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Potential Energy Epot(MMFF94)=44.0387 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 395.459 g/mol | logS: -5.21984 | SlogP: 1.44278 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0980514 | Sterimol/B1: 1.97861 | Sterimol/B2: 5.90746 | Sterimol/B3: 6.44994 | |||
| Sterimol/B4: 6.49035 | Sterimol/L: 17.0505 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 663.385 | Positive charged surface: 361.679 | Negative charged surface: 298.44 | Volume: 368.125 | |||
| Hydrophobic surface: 430.557 | Hydrophilic surface: 232.828 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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