[(E)-[1-amino-2-[4-(thiadiazol-4-yl)phenyl]ethylidene]amino] 4-(trifluoromethyl)benzoate
Formula:C18H13N4O2F3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(E)-[1-amino-2-[4-(thiadiazol-4-yl)phenyl]ethylidene]amino] 4-(trifluoromethyl)benzoate is a drug-like molecule.
| MolName | [(E)-[1-amino-2-[4-(thiadiazol-4-yl)phenyl]ethylidene]amino] 4-(trifluoromethyl)benzoate |
| MolecularFormula | C18H13N4O2F3S |
| Smiles | N/C(/Cc(cc1)ccc1-c1csnn1)=N/OC(c1ccc(C(F)(F)F)cc1)=O |
| InChI | InChI=1S/C18H13F3N4O2S/c19-18(20,21)14-7-5-13(6-8-14)17(26)27-24-16(22)9-11-1-3-12(4-2-11)15-10-28-25-23-15/h1-8,10H,9H2,(H2,22,24) |
| InChIK | JQPSOJFPZJSWIS-UHFFFAOYSA-N |
| TotalMolweight | 406.387 |
| Molweight | 406.387 |
| MonoisotopicMass | 406.07113 |
| CLogP | 4.5995 |
| CLogS | -5.694 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 288.7 |
| Relative PSA | 0.31909 |
| PolarSurfaceArea | 118.7 |
| Druglikeness | -13.125 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - [(E)-[1-amino-2-[4-(thiadiazol-4-yl)phenyl]ethylidene]amino] 4-(trifluoromethyl)benzoate | 2 - [(E)-[1-amino-2-[4-(thiadiazol-4-yl)phenyl]ethylidene]amino] 4-(trifluoromethyl)benzoate
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