(E)-3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-(4-iodophenyl)prop-2-en-1-one

Formula:C16H9NOClIS2 Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-(4-iodophenyl)prop-2-en-1-one is a drug-like molecule.

MolName	(E)-3-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-(4-iodophenyl)prop-2-en-1-one
MolecularFormula	C16H9NOClIS2
Smiles	O=C(/C=C/Sc1nc(cc(cc2)Cl)c2s1)c(cc1)ccc1I
InChI	InChI=1S/C16H9ClINOS2/c17-11-3-6-15-13(9-11)19-16(22-15)21-8-7-14(20)10-1-4-12(18)5-2-10/h1-9H
InChIK	ZOMWXAAURCMCDX-UHFFFAOYSA-N
TotalMolweight	457.738
Molweight	457.738
MonoisotopicMass	456.885879
CLogP	4.8953
CLogS	-6.816
H Acceptors	2
TotalSurfaceArea	265.76
Relative PSA	0.23277
PolarSurfaceArea	83.5
Druglikeness	1.5719
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.68182
Fragments	1
Non HAtoms	22
NonCHAtoms	6
Electronegative Atoms	6
Rotatable Bond	4
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	15
Sp3Atoms	1
Symmetricatoms	2
Aromatic Nitrogens	1
StereoCon

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