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| SMILES: | Clc1cc(NC(=O)C[NH+]2CCCC2c2sc3c(n2)cccc3)c(cc1)C |
| InChI: | InChI=1/C20H20ClN3OS/c1-13-8-9-14(21)11-16(13)22-19(25)12-24-10-4-6-17(24)20-23-15-5-2-3-7-18(15)26-20/h2-3,5,7-9,11,17H,4,6,10,12H2,1H3,(H,22,25)/p+1/t17-/m1/s1 |
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Potential Energy Epot(MMFF94)=68.6905 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 386.927 g/mol | logS: -5.19244 | SlogP: 3.71212 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.130159 | Sterimol/B1: 2.03479 | Sterimol/B2: 5.27449 | Sterimol/B3: 6.65936 | |||
| Sterimol/B4: 7.77465 | Sterimol/L: 16.1655 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 661.606 | Positive charged surface: 369.623 | Negative charged surface: 291.984 | Volume: 361 | |||
| Hydrophobic surface: 601.652 | Hydrophilic surface: 59.954 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| 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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