[(E)-[1-amino-2-[3-(trifluoromethyl)pyridin-2-yl]sulfanylethylidene]amino] 4-chlorobenzoate
Formula:C15H11N3O2ClF3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(E)-[1-amino-2-[3-(trifluoromethyl)pyridin-2-yl]sulfanylethylidene]amino] 4-chlorobenzoate is a drug-like molecule.
| MolName | [(E)-[1-amino-2-[3-(trifluoromethyl)pyridin-2-yl]sulfanylethylidene]amino] 4-chlorobenzoate |
| MolecularFormula | C15H11N3O2ClF3S |
| Smiles | N/C(/CSc1ncccc1C(F)(F)F)=N/OC(c(cc1)ccc1Cl)=O |
| InChI | InChI=1S/C15H11ClF3N3O2S/c16-10-5-3-9(4-6-10)14(23)24-22-12(20)8-25-13-11(15(17,18)19)2-1-7-21-13/h1-7H,8H2,(H2,20,22) |
| InChIK | KCTOBRSFFFZWRM-UHFFFAOYSA-N |
| TotalMolweight | 389.784 |
| Molweight | 389.784 |
| MonoisotopicMass | 389.021258 |
| CLogP | 3.8357 |
| CLogS | -4.56 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 267.15 |
| Relative PSA | 0.29302 |
| PolarSurfaceArea | 102.87 |
| Druglikeness | -9.2775 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - [(E)-[1-amino-2-[3-(trifluoromethyl)pyridin-2-yl]sulfanylethylidene]amino] 4-chlorobenzoate | 2 - [(E)-[1-amino-2-[3-(trifluoromethyl)pyridin-2-yl]sulfanylethylidene]amino] 4-chlorobenzoate
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