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| SMILES: | S(O)(=O)(=O)c1c2c(ccc1)c(O)c(N=Nc1ccc(N=Nc3ccc(S(O)(=O)=O)cc 3)cc1OC)cc2 |
| InChI: | InChI=1/C23H18N4O8S2/c1-35-21-13-15(25-24-14-5-8-16(9-6-14)36(29,30)31)7-11-19(21)26-27-20-12-10-17-18(23(20)28)3-2-4-22(17)37(32,33)34/h2-13,28H,1H3,(H,29,30,31)(H,32,33,34)/b25-24+,27-26+ |
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Potential Energy Epot(MMFF94)=129.686 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 542.549 g/mol | logS: -6.83693 | SlogP: 4.7468 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.00468457 | Sterimol/B1: 2.36091 | Sterimol/B2: 3.07066 | Sterimol/B3: 3.21749 | |||
| Sterimol/B4: 9.43312 | Sterimol/L: 24.9874 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 804.356 | Positive charged surface: 390.191 | Negative charged surface: 403.093 | Volume: 434.25 | |||
| Hydrophobic surface: 530.743 | Hydrophilic surface: 273.613 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 12 | 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
