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| SMILES: | S(=O)(=O)([O-])c1c2c(cc(S(=O)(=O)[O-])c1)ccc(O)c2N=Nc1ccc(N= Nc2ccccc2C)cc1C |
| InChI: | InChI=1/C24H20N4O7S2/c1-14-5-3-4-6-19(14)26-25-17-8-9-20(15(2)11-17)27-28-24-21(29)10-7-16-12-18(36(30,31)32)13-22(23(16)24)37(33,34)35/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)=118.509 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: 0.0237676 | Sterimol/B1: 2.69881 | Sterimol/B2: 3.07011 | Sterimol/B3: 4.79956 | |||
| Sterimol/B4: 7.97503 | Sterimol/L: 22.7319 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 758.301 | Positive charged surface: 304.712 | Negative charged surface: 442.079 | Volume: 443.125 | |||
| Hydrophobic surface: 538.793 | Hydrophilic surface: 219.508 | |||||
| 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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