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| SMILES: | S(=O)(=O)(NC(CCC(=O)N)C(O)=O)c1ccc(F)cc1C |
| InChI: | InChI=1/C12H15FN2O5S/c1-7-6-8(13)2-4-10(7)21(19,20)15-9(12(17)18)3-5-11(14)16/h2,4,6,9,15H,3,5H2,1H3,(H2,14,16)(H,17,18)/t9-/m1/s1 |
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Potential Energy Epot(MMFF94)=32.2724 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 318.325 g/mol | logS: -2.0364 | SlogP: 0.13112 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.297562 | Sterimol/B1: 2.54223 | Sterimol/B2: 5.28734 | Sterimol/B3: 5.81579 | |||
| Sterimol/B4: 5.81631 | Sterimol/L: 11.473 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 481.744 | Positive charged surface: 249.05 | Negative charged surface: 232.694 | Volume: 259.125 | |||
| Hydrophobic surface: 229.899 | Hydrophilic surface: 251.845 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| 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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Ions/Tautomers related molecules
