N-[(Z)-[2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexen-1-yl]methylideneamino]-2,4,6-trichloroaniline
Formula:C20H16N3OCl3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
N-[(Z)-[2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexen-1-yl]methylideneamino]-2,4,6-trichloroaniline is not a drug-like molecule.
| MolName | N-[(Z)-[2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexen-1-yl]methylideneamino]-2,4,6-trichloroaniline |
| MolecularFormula | C20H16N3OCl3S |
| Smiles | Clc(cc1Cl)cc(Cl)c1N/N=C\C(CCCC1)=C1Sc1nc(cccc2)c2o1 |
| InChI | InChI=1S/C20H16Cl3N3OS/c21-13-9-14(22)19(15(23)10-13)26-24-11-12-5-1-4-8-18(12)28-20-25-16-6-2-3-7-17(16)27-20/h2-3,6-7,9-11,26H,1,4-5,8H2 |
| InChIK | YFLICXUYBYPBOR-UHFFFAOYSA-N |
| TotalMolweight | 452.792 |
| Molweight | 452.792 |
| MonoisotopicMass | 451.007963 |
| CLogP | 8.2443 |
| CLogS | -7.787 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 320.5 |
| Relative PSA | 0.20449 |
| PolarSurfaceArea | 75.72 |
| Druglikeness | -1.4935 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | low |
| Nasty Functions | imine/hydrazone of aldehyde; polyhalo aromatic ring |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 6 |
| Symmetricatoms | 3 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - N-[(Z)-[2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexen-1-yl]methylideneamino]-2,4,6-trichloroaniline | 2 - N-[(Z)-[2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexen-1-yl]methylideneamino]-2,4,6-trichloroaniline
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