2-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]benzo[e][1,3]benzothiazole
Molecular Formula : C21H15NO2S | Mutagenic : high | Tumorigenic : high | Reproductive Effective : none |2-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]benzo[e][1,3]benzothiazole is not a drug-like molecule.
MolName : 2-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]benzo[e][1,3]benzothiazole |
MolecularFormula : C21H15NO2S |
Smiles : C1Oc(ccc(/C=C/c2nc(c3ccccc3cc3)c3s2)c2)c2OC1 |
InChI : InChI=1S/C21H15NO2S/c1-2-4-16-15(3-1)7-9-19-21(16)22-20(25-19)10-6-14-5-8-17-18(13-14)24-12-11-23-17/h1-10,13H,11-12H2 |
InChIK : FVNVNNDNWFEJCE-UHFFFAOYSA-N |
TotalMolweight : 345.421 |
Molweight : 345.421 |
MonoisotopicMass : 345.082349 |
CLogP : 5.047 |
CLogS : -5.804 |
H Acceptors : 3 |
TotalSurfaceArea : 257.44 |
Relative PSA : 0.19939 |
PolarSurfaceArea : 59.59 |
Druglikeness : -6.3457 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.6 |
Fragments : 1 |
Non HAtoms : 25 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 2 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 4 |
Aromatic Atoms : 19 |
Sp3Atoms : 4 |
Aromatic Nitrogens : 1 |
StereoCon : |