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| SMILES: | S(=O)(=O)(NC(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])c1ccc(cc1)C |
| InChI: | InChI=1/C19H19N3O5S/c1-12-6-8-14(9-7-12)28(26,27)22-19(25)21-17(18(23)24)10-13-11-20-16-5-3-2-4-15(13)16/h2-9,11,17,20H,10H2,1H3,(H,23,24)(H2,21,22,25)/p-1/t17-/m1/s1 |
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Potential Energy Epot(MMFF94)=-11.3703 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 400.435 g/mol | logS: -4.50076 | SlogP: 0.82539 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.165332 | Sterimol/B1: 2.83199 | Sterimol/B2: 5.05854 | Sterimol/B3: 5.46051 | |||
| Sterimol/B4: 7.80643 | Sterimol/L: 14.3336 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 575.337 | Positive charged surface: 291.745 | Negative charged surface: 280.319 | Volume: 353 | |||
| Hydrophobic surface: 364.223 | Hydrophilic surface: 211.114 | |||||
| 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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