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| SMILES: | s1c(nnc1SCC(=O)NCCCCCC(O)=O)Nc1ccc(cc1C)C |
| InChI: | InChI=1/C18H24N4O3S2/c1-12-7-8-14(13(2)10-12)20-17-21-22-18(27-17)26-11-15(23)19-9-5-3-4-6-16(24)25/h7-8,10H,3-6,9,11H2,1-2H3,(H,19,23)(H,20,21)(H,24,25) |
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Potential Energy Epot(MMFF94)=58.3267 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 408.547 g/mol | logS: -5.85658 | SlogP: 3.75184 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.00592994 | Sterimol/B1: 2.2547 | Sterimol/B2: 2.5002 | Sterimol/B3: 2.97123 | |||
| Sterimol/B4: 8.72877 | Sterimol/L: 24.3645 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 732.724 | Positive charged surface: 444.889 | Negative charged surface: 287.835 | Volume: 378 | |||
| Hydrophobic surface: 496.467 | Hydrophilic surface: 236.257 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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