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| SMILES: | S(=O)(=O)([O-])c1cc2c(cccc2)c(O)c1N=Nc1ccc(N=Nc2ccc(S(=O)(=O )[O-])cc2)cc1OC |
| InChI: | InChI=1/C23H18N4O8S2/c1-35-20-13-16(25-24-15-6-9-17(10-7-15)36(29,30)31)8-11-19(20)26-27-22-21(37(32,33)34)12-14-4-2-3-5-18(14)23(22)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)=107.68 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: 0.0153155 | Sterimol/B1: 2.19477 | Sterimol/B2: 2.72749 | Sterimol/B3: 4.16778 | |||
| Sterimol/B4: 9.51352 | Sterimol/L: 23.9088 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 771.743 | Positive charged surface: 325.319 | Negative charged surface: 435.392 | Volume: 435 | |||
| Hydrophobic surface: 546.767 | Hydrophilic surface: 224.976 | |||||
| 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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