(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3-bromo-4-phenylmethoxyphenyl)prop-2-enenitrile

Formula:C23H15N2OBrS2 Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3-bromo-4-phenylmethoxyphenyl)prop-2-enenitrile is not a drug-like molecule.

MolName	(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3-bromo-4-phenylmethoxyphenyl)prop-2-enenitrile
MolecularFormula	C23H15N2OBrS2
Smiles	N#C/C(/Sc1nc(cccc2)c2s1)=C\c(cc1)cc(Br)c1OCc1ccccc1
InChI	InChI=1S/C23H15BrN2OS2/c24-19-13-17(10-11-21(19)27-15-16-6-2-1-3-7-16)12-18(14-25)28-23-26-20-8-4-5-9-22(20)29-23/h1-13H,15H2
InChIK	UVORUVFNVMLNNH-UHFFFAOYSA-N
TotalMolweight	479.421
Molweight	479.421
MonoisotopicMass	477.980914
CLogP	6.4599
CLogS	-7.685
H Acceptors	3
TotalSurfaceArea	328.38
Relative PSA	0.22042
PolarSurfaceArea	99.45
Druglikeness	-5.5043
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.62069
Fragments	1
Non HAtoms	29
NonCHAtoms	6
Electronegative Atoms	6
Rotatable Bond	6
Rings Closures	4
Small Rings	4
Aromatic Rings	4
Aromatic Atoms	21
Sp3Atoms	3
Symmetricatoms	2
Aromatic Nitrogens	1
StereoCon

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