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| SMILES: | S(Cc1ccc(F)cc1)CC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCC(=O)[O- ] |
| InChI: | InChI=1/C17H22FN3O6S/c18-11-3-1-10(2-4-11)8-28-9-13(16(25)20-7-15(23)24)21-14(22)6-5-12(19)17(26)27/h1-4,12-13H,5-9,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/p-1/t12-,13+/m0/s1 |
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Potential Energy Epot(MMFF94)=57.2928 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 414.434 g/mol | logS: -3.25368 | SlogP: -3.1832 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0744369 | Sterimol/B1: 3.20715 | Sterimol/B2: 4.23477 | Sterimol/B3: 4.96803 | |||
| Sterimol/B4: 10.8552 | Sterimol/L: 16.4231 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 706.244 | Positive charged surface: 394.917 | Negative charged surface: 311.327 | Volume: 358.125 | |||
| Hydrophobic surface: 367.716 | Hydrophilic surface: 338.528 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 4 | 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: 0 | ||||
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