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| SMILES: | S(O)(=O)(=O)c1ccc(N=Nc2ccc(N=Nc3c4cc(S(O)(=O)=O)ccc4ccc3O)cc 2)cc1 |
| InChI: | InChI=1/C22H16N4O7S2/c27-21-12-2-14-1-9-19(35(31,32)33)13-20(14)22(21)26-25-16-5-3-15(4-6-16)23-24-17-7-10-18(11-8-17)34(28,29)30/h1-13,27H,(H,28,29,30)(H,31,32,33)/b24-23+,26-25+ |
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Potential Energy Epot(MMFF94)=109.521 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 512.523 g/mol | logS: -6.78655 | SlogP: 4.7382 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.00560222 | Sterimol/B1: 2.59508 | Sterimol/B2: 3.06609 | Sterimol/B3: 5.89973 | |||
| Sterimol/B4: 6.15453 | Sterimol/L: 22.3638 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 763.657 | Positive charged surface: 323.262 | Negative charged surface: 429.324 | Volume: 411.375 | |||
| Hydrophobic surface: 488.657 | Hydrophilic surface: 275 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 11 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules
