[2-[(Z)-(benzenesulfonylhydrazinylidene)methyl]-4-bromophenyl] (E)-3-phenylprop-2-enoate
Formula:C22H17N2O4BrS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[2-[(Z)-(benzenesulfonylhydrazinylidene)methyl]-4-bromophenyl] (E)-3-phenylprop-2-enoate is a drug-like molecule.
| MolName | [2-[(Z)-(benzenesulfonylhydrazinylidene)methyl]-4-bromophenyl] (E)-3-phenylprop-2-enoate |
| MolecularFormula | C22H17N2O4BrS |
| Smiles | O=C(/C=C/c1ccccc1)Oc(cc1)c(/C=N\NS(c2ccccc2)(=O)=O)cc1Br |
| InChI | InChI=1S/C22H17BrN2O4S/c23-19-12-13-21(29-22(26)14-11-17-7-3-1-4-8-17)18(15-19)16-24-25-30(27,28)20-9-5-2-6-10-20/h1-16,25H |
| InChIK | BOBQHPNVQOXMOP-UHFFFAOYSA-N |
| TotalMolweight | 485.357 |
| Molweight | 485.357 |
| MonoisotopicMass | 484.009239 |
| CLogP | 4.762 |
| CLogS | -4.59 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 330.46 |
| Relative PSA | 0.22572 |
| PolarSurfaceArea | 93.21 |
| Druglikeness | -9.4584 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 5 |
| StereoCon |
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1 - [2-[(Z)-(benzenesulfonylhydrazinylidene)methyl]-4-bromophenyl] (E)-3-phenylprop-2-enoate | 2 - [2-[(Z)-(benzenesulfonylhydrazinylidene)methyl]-4-bromophenyl] (E)-3-phenylprop-2-enoate
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