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| SMILES: | S(=O)(=O)([O-])c1ccc(N=Nc2cc(OC)c(N=Nc3c4c(cc(S(=O)(=O)[O-]) cc4)ccc3O)cc2)cc1 |
| InChI: | InChI=1/C23H18N4O8S2/c1-35-22-13-16(25-24-15-3-6-17(7-4-15)36(29,30)31)5-10-20(22)26-27-23-19-9-8-18(37(32,33)34)12-14(19)2-11-21(23)28/h2-13,28H,1H3,(H,29,30,31)(H,32,33,34)/p-2/b25-24+,27-26+ |
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Potential Energy Epot(MMFF94)=115.02 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 540.533 g/mol | logS: -6.97997 | SlogP: 5.193 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0133278 | Sterimol/B1: 2.38273 | Sterimol/B2: 3.27437 | Sterimol/B3: 3.33486 | |||
| Sterimol/B4: 9.32876 | Sterimol/L: 23.766 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 775.023 | Positive charged surface: 309.948 | Negative charged surface: 454.883 | Volume: 433 | |||
| Hydrophobic surface: 530.328 | Hydrophilic surface: 244.695 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | Acid groups: 6 | 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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