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| SMILES: | s1cccc1C([NH+]1CCOCC1)C(NC(=O)C(=O)NCc1ccc(OC)cc1)C |
| InChI: | InChI=1/C21H27N3O4S/c1-15(19(18-4-3-13-29-18)24-9-11-28-12-10-24)23-21(26)20(25)22-14-16-5-7-17(27-2)8-6-16/h3-8,13,15,19H,9-12,14H2,1-2H3,(H,22,25)(H,23,26)/p+1/t15-,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=91.6907 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 418.538 g/mol | logS: -3.82072 | SlogP: 0.8959 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0848948 | Sterimol/B1: 2.02197 | Sterimol/B2: 4.96849 | Sterimol/B3: 6.79258 | |||
| Sterimol/B4: 7.03746 | Sterimol/L: 19.1134 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 712.155 | Positive charged surface: 496.306 | Negative charged surface: 215.85 | Volume: 406.25 | |||
| Hydrophobic surface: 577.9 | Hydrophilic surface: 134.255 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| 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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