2-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]ethenyl]benzo[e][1,3]benzothiazole

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

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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

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