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| SMILES: | S=C(NCc1ccccc1)N1CC(CCC1)c1[nH]c2c(n1)cc(cc2)C |
| InChI: | InChI=1/C21H24N4S/c1-15-9-10-18-19(12-15)24-20(23-18)17-8-5-11-25(14-17)21(26)22-13-16-6-3-2-4-7-16/h2-4,6-7,9-10,12,17H,5,8,11,13-14H2,1H3,(H,22,26)(H,23,24)/t17-/m1/s1 |
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Potential Energy Epot(MMFF94)=62.5159 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 364.517 g/mol | logS: -5.70157 | SlogP: 4.39182 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0471679 | Sterimol/B1: 2.7915 | Sterimol/B2: 4.31495 | Sterimol/B3: 4.56126 | |||
| Sterimol/B4: 4.73283 | Sterimol/L: 21.3722 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 668.707 | Positive charged surface: 407.677 | Negative charged surface: 261.03 | Volume: 361 | |||
| Hydrophobic surface: 562.741 | Hydrophilic surface: 105.966 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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