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| SMILES: | s1c-2c(cc1C(=O)NCC1[NH+](CCC1)CC)C(=O)Nc1c-2cccc1 |
| InChI: | InChI=1/C19H21N3O2S/c1-2-22-9-5-6-12(22)11-20-19(24)16-10-14-17(25-16)13-7-3-4-8-15(13)21-18(14)23/h3-4,7-8,10,12H,2,5-6,9,11H2,1H3,(H,20,24)(H,21,23)/p+1/t12-/m0/s1 |
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Potential Energy Epot(MMFF94)=49.587 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 356.47 g/mol | logS: -4.81044 | SlogP: 1.7778 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.048521 | Sterimol/B1: 2.51994 | Sterimol/B2: 3.8457 | Sterimol/B3: 5.02334 | |||
| Sterimol/B4: 6.36707 | Sterimol/L: 18.5831 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 603.513 | Positive charged surface: 386.065 | Negative charged surface: 217.448 | Volume: 338 | |||
| Hydrophobic surface: 451.219 | Hydrophilic surface: 152.294 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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