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| SMILES: | S(C)c1cc2nc3c(cccc3)c(NCCCCCCCCNc3c4c(nc5c3cccc5)cc(SC)cc4)c 2cc1 |
| InChI: | InChI=1/C36H38N4S2/c1-41-25-17-19-29-33(23-25)39-31-15-9-7-13-27(31)35(29)37-21-11-5-3-4-6-12-22-38-36-28-14-8-10-16-32(28)40-34-24-26(42-2)18-20-30(34)36/h7-10,13-20,23-24H,3-6,11-12,21-22H2,1-2H3,(H,37,39)(H,38,40) |
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Potential Energy Epot(MMFF94)=229.993 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 590.86 g/mol | logS: -11.5229 | SlogP: 10.3978 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0137221 | Sterimol/B1: 2.46414 | Sterimol/B2: 2.98311 | Sterimol/B3: 3.43054 | |||
| Sterimol/B4: 12.6921 | Sterimol/L: 24.2787 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 998.775 | Positive charged surface: 594.306 | Negative charged surface: 386.995 | Volume: 591.875 | |||
| Hydrophobic surface: 828.325 | Hydrophilic surface: 170.45 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | 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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