[(E)-[1-amino-2-(furan-2-ylmethylsulfanyl)ethylidene]amino] 4-(trifluoromethyl)benzoate
Formula:C15H13N2O3F3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(E)-[1-amino-2-(furan-2-ylmethylsulfanyl)ethylidene]amino] 4-(trifluoromethyl)benzoate is a drug-like molecule.
| MolName | [(E)-[1-amino-2-(furan-2-ylmethylsulfanyl)ethylidene]amino] 4-(trifluoromethyl)benzoate |
| MolecularFormula | C15H13N2O3F3S |
| Smiles | N/C(/CSCc1ccco1)=N/OC(c1ccc(C(F)(F)F)cc1)=O |
| InChI | InChI=1S/C15H13F3N2O3S/c16-15(17,18)11-5-3-10(4-6-11)14(21)23-20-13(19)9-24-8-12-2-1-7-22-12/h1-7H,8-9H2,(H2,19,20) |
| InChIK | JDBJFQUBEZIXPK-UHFFFAOYSA-N |
| TotalMolweight | 358.339 |
| Molweight | 358.339 |
| MonoisotopicMass | 358.059897 |
| CLogP | 3.2987 |
| CLogS | -4.782 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 256.42 |
| Relative PSA | 0.31753 |
| PolarSurfaceArea | 103.12 |
| Druglikeness | -9.0167 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 8 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| StereoCon |
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