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| SMILES: | S(=O)(=O)([O-])c1c2c(cccc2)c(N=Nc2c(O)c(cc(N=Nc3c4c(cccc4)c( S(=O)(=O)[O-])cc3)c2O)CO)cc1 |
| InChI: | InChI=1/C27H20N4O9S2/c32-14-15-13-22(30-28-20-9-11-23(41(35,36)37)18-7-3-1-5-16(18)20)27(34)25(26(15)33)31-29-21-10-12-24(42(38,39)40)19-8-4-2-6-17(19)21/h1-13,32-34H,14H2,(H,35,36,37)(H,38,39,40)/p-2/b30-28+,31-29+ |
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Potential Energy Epot(MMFF94)=133.505 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 606.592 g/mol | logS: -8.21654 | SlogP: 5.8019 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0481436 | Sterimol/B1: 4.15118 | Sterimol/B2: 5.17149 | Sterimol/B3: 5.35098 | |||
| Sterimol/B4: 8.49701 | Sterimol/L: 21.5315 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 828.474 | Positive charged surface: 337.302 | Negative charged surface: 471.92 | Volume: 489.25 | |||
| Hydrophobic surface: 509.178 | Hydrophilic surface: 319.296 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | 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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