(E)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(5-chlorothiophen-2-yl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate

Formula:C20H15N2O3ClS2 Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(5-chlorothiophen-2-yl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate is a drug-like molecule.

MolName	(E)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(5-chlorothiophen-2-yl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
MolecularFormula	C20H15N2O3ClS2
Smiles	[O-]/C(/c(s1)ccc1Cl)=C(\C(NCc(cc1)cc2c1OCO2)=S)/[n+]1ccccc1
InChI	InChI=1S/C20H15ClN2O3S2/c21-17-7-6-16(28-17)19(24)18(23-8-2-1-3-9-23)20(27)22-11-13-4-5-14-15(10-13)26-12-25-14/h1-10H,11-12H2,(H-,22,24,27)
InChIK	RMUUGLCANQVMNZ-UHFFFAOYSA-N
TotalMolweight	430.935
Molweight	430.935
MonoisotopicMass	430.02126
CLogP	-1.9359
CLogS	-5.673
H Acceptors	5
H Donors	1
TotalSurfaceArea	310.08
Relative PSA	0.31237
PolarSurfaceArea	117.76
Druglikeness	1.7162
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	thio-amide/urea
Shape Index	0.5
Fragments	1
Non HAtoms	28
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	5
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	17
Sp3Atoms	6
Symmetricatoms	2
Aromatic Nitrogens	1
StereoCon

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1 - (E)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(5-chlorothiophen-2-yl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate | 2 - (E)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(5-chlorothiophen-2-yl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate

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