[(Z)-[2-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]methylideneamino] 4-(trifluoromethyl)benzoate
Formula:C20H13N3O2ClF3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(Z)-[2-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]methylideneamino] 4-(trifluoromethyl)benzoate is not a drug-like molecule.
| MolName | [(Z)-[2-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]methylideneamino] 4-(trifluoromethyl)benzoate |
| MolecularFormula | C20H13N3O2ClF3S |
| Smiles | O=C(c1ccc(C(F)(F)F)cc1)O/N=C\c1ccnc(SCc(cc2)ccc2Cl)n1 |
| InChI | InChI=1S/C20H13ClF3N3O2S/c21-16-7-1-13(2-8-16)12-30-19-25-10-9-17(27-19)11-26-29-18(28)14-3-5-15(6-4-14)20(22,23)24/h1-11H,12H2 |
| InChIK | JZILGHOGBYGZIC-UHFFFAOYSA-N |
| TotalMolweight | 451.855 |
| Molweight | 451.855 |
| MonoisotopicMass | 451.036908 |
| CLogP | 6.0667 |
| CLogS | -6.503 |
| H Acceptors | 5 |
| TotalSurfaceArea | 318.94 |
| Relative PSA | 0.23196 |
| PolarSurfaceArea | 89.74 |
| Druglikeness | -9.8546 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - [(Z)-[2-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]methylideneamino] 4-(trifluoromethyl)benzoate | 2 - [(Z)-[2-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]methylideneamino] 4-(trifluoromethyl)benzoate
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