[2-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate
Formula:C23H18N2O4S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
[2-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate is a drug-like molecule.
| MolName | [2-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate |
| MolecularFormula | C23H18N2O4S |
| Smiles | N#C/C(/C(NCc1ccccc1)=O)=C/c(cccc1)c1OS(c1ccccc1)(=O)=O |
| InChI | InChI=1S/C23H18N2O4S/c24-16-20(23(26)25-17-18-9-3-1-4-10-18)15-19-11-7-8-14-22(19)29-30(27,28)21-12-5-2-6-13-21/h1-15H,17H2,(H,25,26) |
| InChIK | CVGOULSTRJFYQG-UHFFFAOYSA-N |
| TotalMolweight | 418.472 |
| Molweight | 418.472 |
| MonoisotopicMass | 418.098728 |
| CLogP | 3.5766 |
| CLogS | -4.36 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 320.75 |
| Relative PSA | 0.23894 |
| PolarSurfaceArea | 104.64 |
| Druglikeness | -5.851 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | twice activated DB |
| Shape Index | 0.56667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 5 |
| Amides | 1 |
| StereoCon |
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1 - [2-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate | 2 - [2-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate
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