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| SMILES: | S(=O)(=O)([O-])c1cc2c(ccc(S(=O)(=O)[O-])c2)c(N=Nc2ccccc2\C=C \c2[nH]c3c(n2)cccc3)c1O |
| InChI: | InChI=1/C25H18N4O7S2/c30-25-22(38(34,35)36)14-16-13-17(37(31,32)33)10-11-18(16)24(25)29-28-19-6-2-1-5-15(19)9-12-23-26-20-7-3-4-8-21(20)27-23/h1-14,30H,(H,26,27)(H,31,32,33)(H,34,35,36)/p-2/b12-9+,29-28- |
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Potential Energy Epot(MMFF94)=105.691 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 548.556 g/mol | logS: -7.53559 | SlogP: 4.8157 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.115752 | Sterimol/B1: 2.10913 | Sterimol/B2: 3.85833 | Sterimol/B3: 7.4668 | |||
| Sterimol/B4: 8.39189 | Sterimol/L: 21.581 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 756.158 | Positive charged surface: 298.942 | Negative charged surface: 451.827 | Volume: 444.125 | |||
| Hydrophobic surface: 481.06 | Hydrophilic surface: 275.098 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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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