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| SMILES: | Clc1ccccc1NC(=S)N1CC(CCC1)c1[nH]c2c(n1)cc(cc2)C |
| InChI: | InChI=1/C20H21ClN4S/c1-13-8-9-17-18(11-13)23-19(22-17)14-5-4-10-25(12-14)20(26)24-16-7-3-2-6-15(16)21/h2-3,6-9,11,14H,4-5,10,12H2,1H3,(H,22,23)(H,24,26)/t14-/m0/s1 |
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Potential Energy Epot(MMFF94)=84.0096 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 384.935 g/mol | logS: -6.49182 | SlogP: 5.10112 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0465536 | Sterimol/B1: 4.1599 | Sterimol/B2: 4.16284 | Sterimol/B3: 4.61354 | |||
| Sterimol/B4: 4.89797 | Sterimol/L: 19.4578 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 644.25 | Positive charged surface: 343.187 | Negative charged surface: 301.063 | Volume: 358.5 | |||
| Hydrophobic surface: 534.576 | Hydrophilic surface: 109.674 | |||||
| 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: 1 | Oprea's lead like rule: 1 | ||||
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