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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)=106.939 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: 0.323611 | Sterimol/B1: 3.22346 | Sterimol/B2: 4.93016 | Sterimol/B3: 5.92672 | |||
| Sterimol/B4: 7.89897 | Sterimol/L: 14.1525 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 619.88 | Positive charged surface: 204.244 | Negative charged surface: 415.636 | Volume: 372.125 | |||
| Hydrophobic surface: 324.311 | Hydrophilic surface: 295.569 | |||||
| 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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