[(E)-[1-amino-2-[3-(trifluoromethyl)pyridin-2-yl]sulfanylethylidene]amino] 4-(trifluoromethyl)benzoate
Formula:C16H11N3O2F6S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(E)-[1-amino-2-[3-(trifluoromethyl)pyridin-2-yl]sulfanylethylidene]amino] 4-(trifluoromethyl)benzoate is a drug-like molecule.
| MolName | [(E)-[1-amino-2-[3-(trifluoromethyl)pyridin-2-yl]sulfanylethylidene]amino] 4-(trifluoromethyl)benzoate |
| MolecularFormula | C16H11N3O2F6S |
| Smiles | N/C(/CSc1ncccc1C(F)(F)F)=N/OC(c1ccc(C(F)(F)F)cc1)=O |
| InChI | InChI=1S/C16H11F6N3O2S/c17-15(18,19)10-5-3-9(4-6-10)14(26)27-25-12(23)8-28-13-11(16(20,21)22)2-1-7-24-13/h1-7H,8H2,(H2,23,25) |
| InChIK | XNVKFXBSTUCMEM-UHFFFAOYSA-N |
| TotalMolweight | 423.336 |
| Molweight | 423.336 |
| MonoisotopicMass | 423.047615 |
| CLogP | 4.078 |
| CLogS | -4.602 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 281.19 |
| Relative PSA | 0.27839 |
| PolarSurfaceArea | 102.87 |
| Druglikeness | -9.3653 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 8 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - [(E)-[1-amino-2-[3-(trifluoromethyl)pyridin-2-yl]sulfanylethylidene]amino] 4-(trifluoromethyl)benzoate | 2 - [(E)-[1-amino-2-[3-(trifluoromethyl)pyridin-2-yl]sulfanylethylidene]amino] 4-(trifluoromethyl)benzoate
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