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| SMILES: | S(CC(=O)NC1CCCCC1C)c1nncn1-c1ccccc1C |
| InChI: | InChI=1/C18H24N4OS/c1-13-7-3-5-9-15(13)20-17(23)11-24-18-21-19-12-22(18)16-10-6-4-8-14(16)2/h4,6,8,10,12-13,15H,3,5,7,9,11H2,1-2H3,(H,20,23)/t13-,15+/m0/s1 |
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Potential Energy Epot(MMFF94)=81.2965 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 344.483 g/mol | logS: -5.33034 | SlogP: 3.36272 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.087712 | Sterimol/B1: 2.57169 | Sterimol/B2: 3.10677 | Sterimol/B3: 5.20339 | |||
| Sterimol/B4: 5.98481 | Sterimol/L: 16.4687 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 609.3 | Positive charged surface: 391.653 | Negative charged surface: 217.647 | Volume: 336.875 | |||
| Hydrophobic surface: 500.042 | Hydrophilic surface: 109.258 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.