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| SMILES: | S(=O)(=O)([O-])c1cc(C)c(-n2nc(C)c(N=Nc3cc(S(=O)(=O)[O-])ccc3 C(=O)[O-])c2O)cc1 |
| InChI: | InChI=1/C18H16N4O9S2/c1-9-7-11(32(26,27)28)4-6-15(9)22-17(23)16(10(2)21-22)20-19-14-8-12(33(29,30)31)3-5-13(14)18(24)25/h3-8,23H,1-2H3,(H,24,25)(H,26,27,28)(H,29,30,31)/p-3/b20-19+ |
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Potential Energy Epot(MMFF94)=84.6554 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 493.453 g/mol | logS: -4.32779 | SlogP: 0.78184 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0201237 | Sterimol/B1: 2.37279 | Sterimol/B2: 3.25579 | Sterimol/B3: 4.29619 | |||
| Sterimol/B4: 8.19908 | Sterimol/L: 19.7779 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 668.526 | Positive charged surface: 229.063 | Negative charged surface: 439.462 | Volume: 375.25 | |||
| Hydrophobic surface: 360.777 | Hydrophilic surface: 307.749 | |||||
| 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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