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

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

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

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