(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile

Formula:C27H18N2OS2 Mutagenic:low Tumorigenic:high Reproductive Effective:none (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile is not a drug-like molecule.

MolName	(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[3-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile
MolecularFormula	C27H18N2OS2
Smiles	N#C/C(/Sc1nc(cccc2)c2s1)=C\c1cc(OCc2cccc3ccccc23)ccc1
InChI	InChI=1S/C27H18N2OS2/c28-17-23(31-27-29-25-13-3-4-14-26(25)32-27)16-19-7-5-11-22(15-19)30-18-21-10-6-9-20-8-1-2-12-24(20)21/h1-16H,18H2
InChIK	UFVZAGGLMHWLBL-UHFFFAOYSA-N
TotalMolweight	450.585
Molweight	450.585
MonoisotopicMass	450.086053
CLogP	6.9291
CLogS	-8.457
H Acceptors	3
TotalSurfaceArea	344.35
Relative PSA	0.21019
PolarSurfaceArea	99.45
Druglikeness	-3.7143
Mutagenic	low
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.5625
Fragments	1
Non HAtoms	32
NonCHAtoms	5
Electronegative Atoms	5
Rotatable Bond	6
Rings Closures	5
Small Rings	5
Aromatic Rings	5
Aromatic Atoms	25
Sp3Atoms	3
Aromatic Nitrogens	1
StereoCon

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