[2-oxo-2-(3-phenylsulfanylpropanoylamino)ethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
Formula:C21H19NO5F2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[2-oxo-2-(3-phenylsulfanylpropanoylamino)ethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate is a drug-like molecule.
| MolName | [2-oxo-2-(3-phenylsulfanylpropanoylamino)ethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate |
| MolecularFormula | C21H19NO5F2S |
| Smiles | O=C(CCSc1ccccc1)NC(COC(/C=C/c(cc1)ccc1OC(F)F)=O)=O |
| InChI | InChI=1S/C21H19F2NO5S/c22-21(23)29-16-9-6-15(7-10-16)8-11-20(27)28-14-19(26)24-18(25)12-13-30-17-4-2-1-3-5-17/h1-11,21H,12-14H2,(H,24,25,26) |
| InChIK | HTZCFQBAIAKVKI-UHFFFAOYSA-N |
| TotalMolweight | 435.446 |
| Molweight | 435.446 |
| MonoisotopicMass | 435.0952 |
| CLogP | 3.3226 |
| CLogS | -4.78 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 328.2 |
| Relative PSA | 0.26834 |
| PolarSurfaceArea | 107 |
| Druglikeness | -1.3353 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.73333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 11 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 5 |
| Amides | 1 |
| StereoCon |
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1 - [2-oxo-2-(3-phenylsulfanylpropanoylamino)ethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate | 2 - [2-oxo-2-(3-phenylsulfanylpropanoylamino)ethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
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