2-[(E)-3-(4-chlorophenyl)-3-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanylprop-2-enylidene]propanedinitrile
Formula:C18H8N3Cl2F3S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:low
2-[(E)-3-(4-chlorophenyl)-3-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanylprop-2-enylidene]propanedinitrile is not a drug-like molecule.
| MolName | 2-[(E)-3-(4-chlorophenyl)-3-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanylprop-2-enylidene]propanedinitrile |
| MolecularFormula | C18H8N3Cl2F3S |
| Smiles | N#CC(C#N)=C/C=C(\c(cc1)ccc1Cl)/Sc(ncc(C(F)(F)F)c1)c1Cl |
| InChI | InChI=1S/C18H8Cl2F3N3S/c19-14-4-2-12(3-5-14)16(6-1-11(8-24)9-25)27-17-15(20)7-13(10-26-17)18(21,22)23/h1-7,10H |
| InChIK | WDGJMFMRAZTPAL-UHFFFAOYSA-N |
| TotalMolweight | 426.249 |
| Molweight | 426.249 |
| MonoisotopicMass | 424.976805 |
| CLogP | 5.3672 |
| CLogS | -4.934 |
| H Acceptors | 3 |
| TotalSurfaceArea | 302.41 |
| Relative PSA | 0.18379 |
| PolarSurfaceArea | 85.77 |
| Druglikeness | -14.586 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | twice activated DB; 1,1-dinitrile |
| Shape Index | 0.48148 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 2-[(E)-3-(4-chlorophenyl)-3-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanylprop-2-enylidene]propanedinitrile | 2 - 2-[(E)-3-(4-chlorophenyl)-3-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanylprop-2-enylidene]propanedinitrile
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