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| SMILES: | S(=O)(=O)([O-])c1cc2c(c(O)c1N=Nc1ccccc1)c(\N=C\c1ccc(N(C)C)c c1)cc(S(=O)(=O)[O-])c2 |
| InChI: | InChI=1/C25H22N4O7S2/c1-29(2)19-10-8-16(9-11-19)15-26-21-14-20(37(31,32)33)12-17-13-22(38(34,35)36)24(25(30)23(17)21)28-27-18-6-4-3-5-7-18/h3-15,30H,1-2H3,(H,31,32,33)(H,34,35,36)/p-2/b26-15+,28-27+ |
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Potential Energy Epot(MMFF94)=108.022 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 552.588 g/mol | logS: -6.88894 | SlogP: 4.5856 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0378758 | Sterimol/B1: 2.92589 | Sterimol/B2: 4.60857 | Sterimol/B3: 6.73282 | |||
| Sterimol/B4: 10.4125 | Sterimol/L: 17.9943 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 799.092 | Positive charged surface: 381.799 | Negative charged surface: 407.206 | Volume: 463 | |||
| Hydrophobic surface: 570.159 | Hydrophilic surface: 228.933 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | 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: 2 | Oprea's lead like rule: 0 | ||||
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