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| SMILES: | s1c2c(N=C(SCC=3N=C4N(C=CC=C4)C(=O)C=3)N(CCCCCC(=O)Nc3ccc(OC) cc3)C2=O)cc1 |
| InChI: | InChI=1/C28H27N5O4S2/c1-37-21-11-9-19(10-12-21)30-24(34)8-3-2-5-15-33-27(36)26-22(13-16-38-26)31-28(33)39-18-20-17-25(35)32-14-6-4-7-23(32)29-20/h4,6-7,9-14,16-17H,2-3,5,8,15,18H2,1H3,(H,30,34) |
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Potential Energy Epot(MMFF94)=89.4352 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 561.687 g/mol | logS: -7.67011 | SlogP: 5.3404 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0649397 | Sterimol/B1: 3.13433 | Sterimol/B2: 5.32121 | Sterimol/B3: 7.50184 | |||
| Sterimol/B4: 10.0683 | Sterimol/L: 21.406 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 911.514 | Positive charged surface: 538.269 | Negative charged surface: 373.245 | Volume: 507.625 | |||
| Hydrophobic surface: 733.576 | Hydrophilic surface: 177.938 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | 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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Ions/Tautomers related molecules: no related molecules available.