[4-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] (E)-3-(2-chlorophenyl)prop-2-enoate
Formula:C17H14N3O2ClS
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
[4-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] (E)-3-(2-chlorophenyl)prop-2-enoate is a drug-like molecule.
| MolName | [4-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] (E)-3-(2-chlorophenyl)prop-2-enoate |
| MolecularFormula | C17H14N3O2ClS |
| Smiles | NC(N/N=C\c(cc1)ccc1OC(/C=C/c(cccc1)c1Cl)=O)=S |
| InChI | InChI=1S/C17H14ClN3O2S/c18-15-4-2-1-3-13(15)7-10-16(22)23-14-8-5-12(6-9-14)11-20-21-17(19)24/h1-11H,(H3,19,21,24) |
| InChIK | XMOVIBXUPPHCNB-UHFFFAOYSA-N |
| TotalMolweight | 359.836 |
| Molweight | 359.836 |
| MonoisotopicMass | 359.049524 |
| CLogP | 3.8977 |
| CLogS | -5.474 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 280.14 |
| Relative PSA | 0.3187 |
| PolarSurfaceArea | 108.8 |
| Druglikeness | 0.079966 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.70833 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| StereoCon |
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