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| SMILES: | S(=O)(=O)([O-])c1ccc(N=Nc2c(nn(c2O)-c2ccc(S(=O)(=O)[O-])cc2) C(=O)[O-])cc1 |
| InChI: | InChI=1/C16H12N4O9S2/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29/h1-8,21H,(H,22,23)(H,24,25,26)(H,27,28,29)/p-3/b18-17+ |
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Potential Energy Epot(MMFF94)=120.167 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 465.399 g/mol | logS: -4.00685 | SlogP: 0.165 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.00754814 | Sterimol/B1: 2.92945 | Sterimol/B2: 3.11341 | Sterimol/B3: 5.47117 | |||
| Sterimol/B4: 5.68737 | Sterimol/L: 20.3932 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 645.281 | Positive charged surface: 185.904 | Negative charged surface: 459.377 | Volume: 341.375 | |||
| Hydrophobic surface: 300.441 | Hydrophilic surface: 344.84 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 8 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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