2-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]ethenyl]benzo[e][1,3]benzothiazole
Molecular Formula : C30H21N3O2S | Mutagenic : high | Tumorigenic : high | Reproductive Effective : none |2-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]ethenyl]benzo[e][1,3]benzothiazole is not a drug-like molecule.
MolName : 2-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]ethenyl]benzo[e][1,3]benzothiazole |
MolecularFormula : C30H21N3O2S |
Smiles : C1Oc(ccc(-c(c(/C=C/c2nc(c3ccccc3cc3)c3s2)c2)nn2-c2ccccc2)c2)c2OC1 |
InChI : InChI=1S/C30H21N3O2S/c1-2-7-23(8-3-1)33-19-22(29(32-33)21-10-13-25-26(18-21)35-17-16-34-25)12-15-28-31-30-24-9-5-4-6-20(24)11-14-27(30)36-28/h1-15,18-19H,16-17H2 |
InChIK : MVVSJUIUJMYQCW-UHFFFAOYSA-N |
TotalMolweight : 487.582 |
Molweight : 487.582 |
MonoisotopicMass : 487.135447 |
CLogP : 5.966 |
CLogS : -7.317 |
H Acceptors : 5 |
TotalSurfaceArea : 364.92 |
Relative PSA : 0.18955 |
PolarSurfaceArea : 77.41 |
Druglikeness : -3.5625 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.47222 |
Fragments : 1 |
Non HAtoms : 36 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 4 |
Rings Closures : 7 |
Small Rings : 7 |
Aromatic Rings : 6 |
Aromatic Atoms : 30 |
Sp3Atoms : 4 |
Symmetricatoms : 2 |
Aromatic Nitrogens : 3 |
StereoCon : |
1 - 2-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]ethenyl]benzo[e][1,3]benzothiazole
2 - 2-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]ethenyl]benzo[e][1,3]benzothiazole
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |