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| SMILES: | Clc1cc(NC(=S)N2CC(CCC2)c2[nH+]c3cc(ccc3[nH]2)C)ccc1 |
| InChI: | InChI=1/C20H21ClN4S/c1-13-7-8-17-18(10-13)24-19(23-17)14-4-3-9-25(12-14)20(26)22-16-6-2-5-15(21)11-16/h2,5-8,10-11,14H,3-4,9,12H2,1H3,(H,22,26)(H,23,24)/p+1/t14-/m1/s1 |
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Potential Energy Epot(MMFF94)=48.7924 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 385.943 g/mol | logS: -6.46743 | SlogP: 4.52022 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0526291 | Sterimol/B1: 2.74612 | Sterimol/B2: 3.07559 | Sterimol/B3: 4.88458 | |||
| Sterimol/B4: 6.70043 | Sterimol/L: 20.4741 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 666.722 | Positive charged surface: 384.262 | Negative charged surface: 282.46 | Volume: 369.375 | |||
| Hydrophobic surface: 542.964 | Hydrophilic surface: 123.758 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 2 | |||
| 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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Ions/Tautomers related molecules
