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| SMILES: | S(=O)(=O)([O-])c1cc(N)c2c3c1ccc1c3c(cc2)c(S(=O)(=O)[O-])cc1S (=O)(=O)[O-] |
| InChI: | InChI=1/C16H11NO9S3/c17-11-5-12(27(18,19)20)8-3-4-10-14(29(24,25)26)6-13(28(21,22)23)9-2-1-7(11)15(8)16(9)10/h1-6H,17H2,(H,18,19,20)(H,21,22,23)(H,24,25,26)/p-3 |
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Potential Energy Epot(MMFF94)=113.371 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 454.436 g/mol | logS: -6.55567 | SlogP: 0.8785 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0253577 | Sterimol/B1: 2.49755 | Sterimol/B2: 3.04971 | Sterimol/B3: 3.05011 | |||
| Sterimol/B4: 7.98637 | Sterimol/L: 14.4918 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 547.853 | Positive charged surface: 120.503 | Negative charged surface: 396.263 | Volume: 318.625 | |||
| Hydrophobic surface: 178.468 | Hydrophilic surface: 369.385 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 0 | Acid groups: 9 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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