4-[(Z)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate

Formula:C16H11N4O2S Mutagenic:high Tumorigenic:none Reproductive Effective:high 4-[(Z)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate is a drug-like molecule.

MolName	4-[(Z)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate
MolecularFormula	C16H11N4O2S
Smiles	[O-]C(c1ccc(/C=N\N(C(c2ccccc2)=NN2)C2=S)cc1)=O
InChI	InChI=1S/C16H12N4O2S/c21-15(22)13-8-6-11(7-9-13)10-17-20-14(18-19-16(20)23)12-4-2-1-3-5-12/h1-10H,(H,19,23)(H,21,22)/p-1
InChIK	GLZSDIMNGWESIQ-UHFFFAOYSA-M
TotalMolweight	323.355
Molweight	323.355
MonoisotopicMass	323.060271
CLogP	0.7041
CLogS	-4.464
H Acceptors	6
H Donors	1
TotalSurfaceArea	247
Relative PSA	0.37794
PolarSurfaceArea	112.21
Druglikeness	3.6216
Mutagenic	high
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	imine/hydrazone of aldehyde; thio-amide/urea
Shape Index	0.6087
Fragments	1
Non HAtoms	23
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	4
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	2
Symmetricatoms	4
AcidicOxygens	1
StereoCon

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