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| SMILES: | S(CC(=O)NC1CCCCC1C)c1nc(nc2c1cccc2)-c1ccccc1 |
| InChI: | InChI=1/C23H25N3OS/c1-16-9-5-7-13-19(16)24-21(27)15-28-23-18-12-6-8-14-20(18)25-22(26-23)17-10-3-2-4-11-17/h2-4,6,8,10-12,14,16,19H,5,7,9,13,15H2,1H3,(H,24,27)/t16-,19+/m1/s1 |
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Potential Energy Epot(MMFF94)=70.3433 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 391.539 g/mol | logS: -7.99822 | SlogP: 5.0838 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0622304 | Sterimol/B1: 2.08941 | Sterimol/B2: 6.7254 | Sterimol/B3: 6.79986 | |||
| Sterimol/B4: 7.31005 | Sterimol/L: 16.6259 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 685.997 | Positive charged surface: 413.607 | Negative charged surface: 260.205 | Volume: 387.625 | |||
| Hydrophobic surface: 576.793 | Hydrophilic surface: 109.204 | |||||
| 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.