(E)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

Formula:C20H12N3O3F3S Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is a drug-like molecule.

MolName	(E)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
MolecularFormula	C20H12N3O3F3S
Smiles	[O-][N+](c(cc(/C=C/C(c1cc(C(F)(F)F)ccc1)=O)cc1)c1Sc1ncccn1)=O
InChI	InChI=1S/C20H12F3N3O3S/c21-20(22,23)15-4-1-3-14(12-15)17(27)7-5-13-6-8-18(16(11-13)26(28)29)30-19-24-9-2-10-25-19/h1-12H
InChIK	MWWMRRUDDGMJNC-UHFFFAOYSA-N
TotalMolweight	431.393
Molweight	431.393
MonoisotopicMass	431.055146
CLogP	3.7305
CLogS	-5.629
H Acceptors	6
TotalSurfaceArea	305.17
Relative PSA	0.27162
PolarSurfaceArea	113.97
Druglikeness	-11.563
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.56667
Fragments	1
Non HAtoms	30
NonCHAtoms	10
Electronegative Atoms	10
Rotatable Bond	7
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	18
Sp3Atoms	3
Symmetricatoms	4
Aromatic Nitrogens	2
AcidicOxygens	1
StereoCon

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