N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2Z)-2-[(5-nitrothiophen-2-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide

Formula:C22H16N4O6S Mutagenic:none Tumorigenic:none Reproductive Effective:high N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2Z)-2-[(5-nitrothiophen-2-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide is a drug-like molecule.

MolName	N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2Z)-2-[(5-nitrothiophen-2-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
MolecularFormula	C22H16N4O6S
Smiles	[O-][N+](c1ccc(/C=N\NC(/C(/NC(c2ccccc2)=O)=C\c(cc2)cc3c2OCO3)=O)s1)=O
InChI	InChI=1S/C22H16N4O6S/c27-21(15-4-2-1-3-5-15)24-17(10-14-6-8-18-19(11-14)32-13-31-18)22(28)25-23-12-16-7-9-20(33-16)26(29)30/h1-12H,13H2,(H,24,27)(H,25,28)
InChIK	UDILXOOIDXDVQV-UHFFFAOYSA-N
TotalMolweight	464.457
Molweight	464.457
MonoisotopicMass	464.079056
CLogP	4.0643
CLogS	-6.797
H Acceptors	10
H Donors	2
TotalSurfaceArea	340.54
Relative PSA	0.38553
PolarSurfaceArea	163.08
Druglikeness	2.0705
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde
Shape Index	0.48485
Fragments	1
Non HAtoms	33
NonCHAtoms	11
Electronegative Atoms	11
Rotatable Bond	7
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	17
Sp3Atoms	4
Symmetricatoms	2
Amides	1
AcidicOxygens	1
StereoCon

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1 - N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2Z)-2-[(5-nitrothiophen-2-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide | 2 - N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2Z)-2-[(5-nitrothiophen-2-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide

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