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| SMILES: | s1cccc1C([NH+]1CCOCC1)C(NC(=O)C(=O)NCc1ccccc1OC)C |
| InChI: | InChI=1/C21H27N3O4S/c1-15(19(18-8-5-13-29-18)24-9-11-28-12-10-24)23-21(26)20(25)22-14-16-6-3-4-7-17(16)27-2/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)=90.5696 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: 0.110566 | Sterimol/B1: 2.2898 | Sterimol/B2: 5.66706 | Sterimol/B3: 5.98271 | |||
| Sterimol/B4: 7.00725 | Sterimol/L: 17.2499 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 701.575 | Positive charged surface: 491.473 | Negative charged surface: 210.102 | Volume: 407 | |||
| Hydrophobic surface: 578.086 | Hydrophilic surface: 123.489 | |||||
| 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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