[(E)-[1-amino-2-[3-(trifluoromethyl)pyridin-2-yl]sulfanylethylidene]amino] N-[3-(trifluoromethyl)phenyl]carbamate
Formula:C16H12N4O2F6S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[(E)-[1-amino-2-[3-(trifluoromethyl)pyridin-2-yl]sulfanylethylidene]amino] N-[3-(trifluoromethyl)phenyl]carbamate is a drug-like molecule.
| MolName | [(E)-[1-amino-2-[3-(trifluoromethyl)pyridin-2-yl]sulfanylethylidene]amino] N-[3-(trifluoromethyl)phenyl]carbamate |
| MolecularFormula | C16H12N4O2F6S |
| Smiles | N/C(/CSc1ncccc1C(F)(F)F)=N/OC(Nc1cc(C(F)(F)F)ccc1)=O |
| InChI | InChI=1S/C16H12F6N4O2S/c17-15(18,19)9-3-1-4-10(7-9)25-14(27)28-26-12(23)8-29-13-11(16(20,21)22)5-2-6-24-13/h1-7H,8H2,(H2,23,26)(H,25,27) |
| InChIK | MSWYRCJLYFDQIN-UHFFFAOYSA-N |
| TotalMolweight | 438.351 |
| Molweight | 438.351 |
| MonoisotopicMass | 438.058514 |
| CLogP | 4.0719 |
| CLogS | -5.118 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 292.65 |
| Relative PSA | 0.30665 |
| PolarSurfaceArea | 114.9 |
| Druglikeness | -12.404 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.55172 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 8 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - [(E)-[1-amino-2-[3-(trifluoromethyl)pyridin-2-yl]sulfanylethylidene]amino] N-[3-(trifluoromethyl)phenyl]carbamate | 2 - [(E)-[1-amino-2-[3-(trifluoromethyl)pyridin-2-yl]sulfanylethylidene]amino] N-[3-(trifluoromethyl)phenyl]carbamate
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