(E)-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)prop-2-enenitrile
Formula:C17H10N2O2S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)prop-2-enenitrile |
| MolecularFormula | C17H10N2O2S2 |
| Smiles | N#C/C(/Sc1nc(cccc2)c2s1)=C\c(cc1)cc2c1OCO2 |
| InChI | InChI=1S/C17H10N2O2S2/c18-9-12(7-11-5-6-14-15(8-11)21-10-20-14)22-17-19-13-3-1-2-4-16(13)23-17/h1-8H,10H2 |
| InChIK | VIRYIVZSUBIWIN-UHFFFAOYSA-N |
| TotalMolweight | 338.41 |
| Molweight | 338.41 |
| MonoisotopicMass | 338.018368 |
| CLogP | 4.498 |
| CLogS | -6.221 |
| H Acceptors | 4 |
| TotalSurfaceArea | 246.49 |
| Relative PSA | 0.33421 |
| PolarSurfaceArea | 108.68 |
| Druglikeness | -3.5301 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 4 |
| Aromatic Nitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)prop-2-enenitrile | 2 - (E)-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)prop-2-enenitrile
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off