4-[(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-N'-[(E)-3-phenylprop-1-enyl]benzohydrazide
Formula:C27H23N3O3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
4-[(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-N'-[(E)-3-phenylprop-1-enyl]benzohydrazide is a drug-like molecule.
| MolName | 4-[(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-N'-[(E)-3-phenylprop-1-enyl]benzohydrazide |
| MolecularFormula | C27H23N3O3S |
| Smiles | O=C(c1ccc(CN(c2c(c3ccc4)c4ccc2)S3(=O)=O)cc1)NN/C=C/Cc1ccccc1 |
| InChI | InChI=1S/C27H23N3O3S/c31-27(29-28-18-6-9-20-7-2-1-3-8-20)23-16-14-21(15-17-23)19-30-24-12-4-10-22-11-5-13-25(26(22)24)34(30,32)33/h1-8,10-18,28H,9,19H2,(H,29,31) |
| InChIK | TYJWUSQKSJQCNR-UHFFFAOYSA-N |
| TotalMolweight | 469.564 |
| Molweight | 469.564 |
| MonoisotopicMass | 469.146012 |
| CLogP | 3.7683 |
| CLogS | -7.073 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 347.45 |
| Relative PSA | 0.19597 |
| PolarSurfaceArea | 86.89 |
| Druglikeness | -1.1306 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.58824 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 4 |
| Symmetricatoms | 5 |
| Amides | 1 |
| StereoCon |
Click to Load Molecule:
1 - 4-[(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-N'-[(E)-3-phenylprop-1-enyl]benzohydrazide | 2 - 4-[(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-N'-[(E)-3-phenylprop-1-enyl]benzohydrazide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off