[1-[(Z)-[(4-fluorophenyl)carbamothioylhydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
Formula:C25H17N3O2ClFS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
[1-[(Z)-[(4-fluorophenyl)carbamothioylhydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate is not a drug-like molecule.
| MolName | [1-[(Z)-[(4-fluorophenyl)carbamothioylhydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate |
| MolecularFormula | C25H17N3O2ClFS |
| Smiles | O=C(c(cc1)ccc1Cl)Oc1c(/C=N\NC(Nc(cc2)ccc2F)=S)c2ccccc2cc1 |
| InChI | InChI=1S/C25H17ClFN3O2S/c26-18-8-5-17(6-9-18)24(31)32-23-14-7-16-3-1-2-4-21(16)22(23)15-28-30-25(33)29-20-12-10-19(27)11-13-20/h1-15H,(H2,29,30,33) |
| InChIK | SZQSUIVWQOMAHN-UHFFFAOYSA-N |
| TotalMolweight | 477.946 |
| Molweight | 477.946 |
| MonoisotopicMass | 477.071402 |
| CLogP | 6.9239 |
| CLogS | -8.447 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 357.29 |
| Relative PSA | 0.23922 |
| PolarSurfaceArea | 94.81 |
| Druglikeness | 0.74473 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.57576 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| StereoCon |
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1 - [1-[(Z)-[(4-fluorophenyl)carbamothioylhydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate | 2 - [1-[(Z)-[(4-fluorophenyl)carbamothioylhydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
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