(E)-1-(5-bromothiophen-2-yl)-3-(2-fluoroanilino)-2-[4-(3-hydroxypropyl)pyridin-1-ium-1-yl]-3-sulfanylideneprop-1-en-1-olate

Formula:C21H18N2O2BrFS2 Mutagenic:none Tumorigenic:none Reproductive Effective:high (E)-1-(5-bromothiophen-2-yl)-3-(2-fluoroanilino)-2-[4-(3-hydroxypropyl)pyridin-1-ium-1-yl]-3-sulfanylideneprop-1-en-1-olate is a drug-like molecule.

MolName	(E)-1-(5-bromothiophen-2-yl)-3-(2-fluoroanilino)-2-[4-(3-hydroxypropyl)pyridin-1-ium-1-yl]-3-sulfanylideneprop-1-en-1-olate
MolecularFormula	C21H18N2O2BrFS2
Smiles	[O-]/C(/c(s1)ccc1Br)=C(\C(Nc(cccc1)c1F)=S)/[n+]1ccc(CCCO)cc1
InChI	InChI=1S/C21H18BrFN2O2S2/c22-18-8-7-17(29-18)20(27)19(21(28)24-16-6-2-1-5-15(16)23)25-11-9-14(10-12-25)4-3-13-26/h1-2,5-12,26H,3-4,13H2,(H-,24,27,28)
InChIK	PZFJLPQXLLYUBA-UHFFFAOYSA-N
TotalMolweight	493.42
Molweight	493.42
MonoisotopicMass	491.997707
CLogP	-1.2495
CLogS	-5.824
H Acceptors	4
H Donors	2
TotalSurfaceArea	333.25
Relative PSA	0.26995
PolarSurfaceArea	119.53
Druglikeness	-9.18
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	thio-amide/urea
Shape Index	0.51724
Fragments	1
Non HAtoms	29
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	7
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	17
Sp3Atoms	6
Symmetricatoms	2
Aromatic Nitrogens	1
StereoCon

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1 - (E)-1-(5-bromothiophen-2-yl)-3-(2-fluoroanilino)-2-[4-(3-hydroxypropyl)pyridin-1-ium-1-yl]-3-sulfanylideneprop-1-en-1-olate | 2 - (E)-1-(5-bromothiophen-2-yl)-3-(2-fluoroanilino)-2-[4-(3-hydroxypropyl)pyridin-1-ium-1-yl]-3-sulfanylideneprop-1-en-1-olate

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