[2-[(Z)-(benzylcarbamothioylhydrazinylidene)methyl]phenyl] benzenesulfonate
Formula:C21H19N3O3S2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
[2-[(Z)-(benzylcarbamothioylhydrazinylidene)methyl]phenyl] benzenesulfonate is a drug-like molecule.
| MolName | [2-[(Z)-(benzylcarbamothioylhydrazinylidene)methyl]phenyl] benzenesulfonate |
| MolecularFormula | C21H19N3O3S2 |
| Smiles | O=S(c1ccccc1)(Oc1c(/C=N\NC(NCc2ccccc2)=S)cccc1)=O |
| InChI | InChI=1S/C21H19N3O3S2/c25-29(26,19-12-5-2-6-13-19)27-20-14-8-7-11-18(20)16-23-24-21(28)22-15-17-9-3-1-4-10-17/h1-14,16H,15H2,(H2,22,24,28) |
| InChIK | GFJBCZRBUIPMKA-UHFFFAOYSA-N |
| TotalMolweight | 425.532 |
| Molweight | 425.532 |
| MonoisotopicMass | 425.086782 |
| CLogP | 4.1805 |
| CLogS | -4.911 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 325.51 |
| Relative PSA | 0.31031 |
| PolarSurfaceArea | 120.26 |
| Druglikeness | -2.4433 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 5 |
| StereoCon |
Click to Load Molecule:
1 - [2-[(Z)-(benzylcarbamothioylhydrazinylidene)methyl]phenyl] benzenesulfonate | 2 - [2-[(Z)-(benzylcarbamothioylhydrazinylidene)methyl]phenyl] benzenesulfonate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off