(E)-1-(1-benzofuran-2-yl)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-en-1-one

Formula:C21H13N3O4S Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-1-(1-benzofuran-2-yl)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-en-1-one is a drug-like molecule.

MolName	(E)-1-(1-benzofuran-2-yl)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-en-1-one
MolecularFormula	C21H13N3O4S
Smiles	[O-][N+](c(cc(/C=C/C(c1cc(cccc2)c2o1)=O)cc1)c1Sc1ncccn1)=O
InChI	InChI=1S/C21H13N3O4S/c25-17(19-13-15-4-1-2-5-18(15)28-19)8-6-14-7-9-20(16(12-14)24(26)27)29-21-22-10-3-11-23-21/h1-13H
InChIK	WUTCCFYSTQGRSJ-UHFFFAOYSA-N
TotalMolweight	403.417
Molweight	403.417
MonoisotopicMass	403.062677
CLogP	3.3878
CLogS	-6.034
H Acceptors	7
TotalSurfaceArea	300
Relative PSA	0.32333
PolarSurfaceArea	127.11
Druglikeness	-3.5914
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
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	4
Aromatic Atoms	21
Sp3Atoms	2
Symmetricatoms	2
Aromatic Nitrogens	2
AcidicOxygens	1
StereoCon

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