(E)-1-(3-phenacylsulfanyl-1,2,4-triazol-4-yl)-3-thiophen-2-ylprop-2-en-1-one

Formula:C17H13N3O2S2 Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-1-(3-phenacylsulfanyl-1,2,4-triazol-4-yl)-3-thiophen-2-ylprop-2-en-1-one is a drug-like molecule.

MolName	(E)-1-(3-phenacylsulfanyl-1,2,4-triazol-4-yl)-3-thiophen-2-ylprop-2-en-1-one
MolecularFormula	C17H13N3O2S2
Smiles	O=C(CSc1nncn1C(/C=C/c1cccs1)=O)c1ccccc1
InChI	InChI=1S/C17H13N3O2S2/c21-15(13-5-2-1-3-6-13)11-24-17-19-18-12-20(17)16(22)9-8-14-7-4-10-23-14/h1-10,12H,11H2
InChIK	KSPYVQMMSMMQRH-UHFFFAOYSA-N
TotalMolweight	355.441
Molweight	355.441
MonoisotopicMass	355.044917
CLogP	3.001
CLogS	-4.364
H Acceptors	5
TotalSurfaceArea	268.69
Relative PSA	0.34516
PolarSurfaceArea	118.39
Druglikeness	3.986
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.625
Fragments	1
Non HAtoms	24
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	7
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	16
Sp3Atoms	2
Symmetricatoms	2
Aromatic Nitrogens	3
StereoCon

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