(E)-3-(1,3-benzodioxol-5-yl)-1-(3-nitro-4-pyridin-2-ylsulfanylphenyl)prop-2-en-1-one

Formula:C21H14N2O5S Mutagenic:none Tumorigenic:none Reproductive Effective:high (E)-3-(1,3-benzodioxol-5-yl)-1-(3-nitro-4-pyridin-2-ylsulfanylphenyl)prop-2-en-1-one is a drug-like molecule.

MolName	(E)-3-(1,3-benzodioxol-5-yl)-1-(3-nitro-4-pyridin-2-ylsulfanylphenyl)prop-2-en-1-one
MolecularFormula	C21H14N2O5S
Smiles	[O-][N+](c(cc(cc1)C(/C=C/c(cc2)cc3c2OCO3)=O)c1Sc1ncccc1)=O
InChI	InChI=1S/C21H14N2O5S/c24-17(7-4-14-5-8-18-19(11-14)28-13-27-18)15-6-9-20(16(12-15)23(25)26)29-21-3-1-2-10-22-21/h1-12H,13H2
InChIK	PFMBCYDUCYEWJN-UHFFFAOYSA-N
TotalMolweight	406.417
Molweight	406.417
MonoisotopicMass	406.062343
CLogP	3.4112
CLogS	-5.765
H Acceptors	7
TotalSurfaceArea	297.21
Relative PSA	0.30928
PolarSurfaceArea	119.54
Druglikeness	-4.3652
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.58621
Fragments	1
Non HAtoms	29
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	6
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	18
Sp3Atoms	5
Aromatic Nitrogens	1
AcidicOxygens	1
StereoCon

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