[(E)-[amino-[3-(pyridin-2-ylsulfanylmethyl)phenyl]methylidene]amino] 4-(trifluoromethyl)benzoate
Formula:C21H16N3O2F3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(E)-[amino-[3-(pyridin-2-ylsulfanylmethyl)phenyl]methylidene]amino] 4-(trifluoromethyl)benzoate is a drug-like molecule.
| MolName | [(E)-[amino-[3-(pyridin-2-ylsulfanylmethyl)phenyl]methylidene]amino] 4-(trifluoromethyl)benzoate |
| MolecularFormula | C21H16N3O2F3S |
| Smiles | N/C(/c1cccc(CSc2ncccc2)c1)=N/OC(c1ccc(C(F)(F)F)cc1)=O |
| InChI | InChI=1S/C21H16F3N3O2S/c22-21(23,24)17-9-7-15(8-10-17)20(28)29-27-19(25)16-5-3-4-14(12-16)13-30-18-6-1-2-11-26-18/h1-12H,13H2,(H2,25,27) |
| InChIK | UFFCHSPXCVFXPV-UHFFFAOYSA-N |
| TotalMolweight | 431.437 |
| Molweight | 431.437 |
| MonoisotopicMass | 431.091531 |
| CLogP | 4.9783 |
| CLogS | -5.711 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 311.49 |
| Relative PSA | 0.25131 |
| PolarSurfaceArea | 102.87 |
| Druglikeness | -9.3653 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.63333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - [(E)-[amino-[3-(pyridin-2-ylsulfanylmethyl)phenyl]methylidene]amino] 4-(trifluoromethyl)benzoate | 2 - [(E)-[amino-[3-(pyridin-2-ylsulfanylmethyl)phenyl]methylidene]amino] 4-(trifluoromethyl)benzoate
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