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| SMILES: | S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])c1ccc(NC(=O)C)cc1 |
| InChI: | InChI=1/C19H19N3O5S/c1-12(23)21-14-6-8-15(9-7-14)28(26,27)22-18(19(24)25)10-13-11-20-17-5-3-2-4-16(13)17/h2-9,11,18,20,22H,10H2,1H3,(H,21,23)(H,24,25)/p-1/t18-/m1/s1 |
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Potential Energy Epot(MMFF94)=39.1942 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 400.435 g/mol | logS: -3.80787 | SlogP: 0.76577 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.13369 | Sterimol/B1: 3.96806 | Sterimol/B2: 4.47456 | Sterimol/B3: 5.66524 | |||
| Sterimol/B4: 6.40731 | Sterimol/L: 15.3744 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 574.216 | Positive charged surface: 292.153 | Negative charged surface: 279.109 | Volume: 353.75 | |||
| Hydrophobic surface: 360.872 | Hydrophilic surface: 213.344 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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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