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| SMILES: | S(=O)(=O)([O-])c1cc(N=Nc2ccc(N=Nc3ccc(S(=O)(=O)[O-])cc3C)cc2 C)c(O)c2c1cccc2 |
| InChI: | InChI=1/C24H20N4O7S2/c1-14-11-16(25-26-21-10-8-17(12-15(21)2)36(30,31)32)7-9-20(14)27-28-22-13-23(37(33,34)35)18-5-3-4-6-19(18)24(22)29/h3-13,29H,1-2H3,(H,30,31,32)(H,33,34,35)/p-2/b26-25+,28-27+ |
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Potential Energy Epot(MMFF94)=108.206 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 538.561 g/mol | logS: -7.25053 | SlogP: 5.80124 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0293776 | Sterimol/B1: 2.7812 | Sterimol/B2: 2.98637 | Sterimol/B3: 4.66707 | |||
| Sterimol/B4: 7.08631 | Sterimol/L: 24.0313 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 778.694 | Positive charged surface: 306.023 | Negative charged surface: 463.164 | Volume: 442.125 | |||
| Hydrophobic surface: 528.557 | Hydrophilic surface: 250.137 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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: 3 | Oprea's lead like rule: 0 | ||||
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