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| SMILES: | S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(O)=O)c1cc2NC(=O)C(=O)Nc2c c1 |
| InChI: | InChI=1/C19H16N4O6S/c24-17-18(25)22-15-8-11(5-6-14(15)21-17)30(28,29)23-16(19(26)27)7-10-9-20-13-4-2-1-3-12(10)13/h1-6,8-9,16,20,23H,7H2,(H,21,24)(H,22,25)(H,26,27)/t16-/m1/s1 |
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Potential Energy Epot(MMFF94)=63.2901 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 428.425 g/mol | logS: -3.89099 | SlogP: 1.03267 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.376913 | Sterimol/B1: 2.58201 | Sterimol/B2: 2.66099 | Sterimol/B3: 6.39459 | |||
| Sterimol/B4: 7.17338 | Sterimol/L: 13.8567 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 561.616 | Positive charged surface: 301.213 | Negative charged surface: 257.606 | Volume: 352.625 | |||
| Hydrophobic surface: 240.504 | Hydrophilic surface: 321.112 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | Acid groups: 0 | 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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Ions/Tautomers related molecules
