[1-[(Z)-(carbamothioylhydrazinylidene)methyl]naphthalen-2-yl] (E)-3-phenylprop-2-enoate
Formula:C21H17N3O2S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[1-[(Z)-(carbamothioylhydrazinylidene)methyl]naphthalen-2-yl] (E)-3-phenylprop-2-enoate is a drug-like molecule.
| MolName | [1-[(Z)-(carbamothioylhydrazinylidene)methyl]naphthalen-2-yl] (E)-3-phenylprop-2-enoate |
| MolecularFormula | C21H17N3O2S |
| Smiles | NC(N/N=C\c(c1ccccc1cc1)c1OC(/C=C/c1ccccc1)=O)=S |
| InChI | InChI=1S/C21H17N3O2S/c22-21(27)24-23-14-18-17-9-5-4-8-16(17)11-12-19(18)26-20(25)13-10-15-6-2-1-3-7-15/h1-14H,(H3,22,24,27) |
| InChIK | SQMYAYHFTAJNGC-UHFFFAOYSA-N |
| TotalMolweight | 375.451 |
| Molweight | 375.451 |
| MonoisotopicMass | 375.104147 |
| CLogP | 4.4861 |
| CLogS | -6.344 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 299.32 |
| Relative PSA | 0.29828 |
| PolarSurfaceArea | 108.8 |
| Druglikeness | 0.0031238 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| StereoCon |
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