[1-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 4-chlorobenzoate
Formula:C25H18N3O2ClS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
[1-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 4-chlorobenzoate is not a drug-like molecule.
| MolName | [1-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 4-chlorobenzoate |
| MolecularFormula | C25H18N3O2ClS |
| Smiles | O=C(c(cc1)ccc1Cl)Oc1c(/C=N\NC(Nc2ccccc2)=S)c2ccccc2cc1 |
| InChI | InChI=1S/C25H18ClN3O2S/c26-19-13-10-18(11-14-19)24(30)31-23-15-12-17-6-4-5-9-21(17)22(23)16-27-29-25(32)28-20-7-2-1-3-8-20/h1-16H,(H2,28,29,32) |
| InChIK | OBUBZNJBLONFGW-UHFFFAOYSA-N |
| TotalMolweight | 459.956 |
| Molweight | 459.956 |
| MonoisotopicMass | 459.080824 |
| CLogP | 6.8231 |
| CLogS | -8.133 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 350.94 |
| Relative PSA | 0.24355 |
| PolarSurfaceArea | 94.81 |
| Druglikeness | 2.0847 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.5625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| 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)-(phenylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 4-chlorobenzoate | 2 - [1-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 4-chlorobenzoate
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