4-[(Z)-[3-(phenoxymethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid

Formula:C17H14N4O3S Mutagenic:high Tumorigenic:none Reproductive Effective:high 4-[(Z)-[3-(phenoxymethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid is a drug-like molecule.

MolName	4-[(Z)-[3-(phenoxymethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
MolecularFormula	C17H14N4O3S
Smiles	OC(c1ccc(/C=N\N(C(COc2ccccc2)=NN2)C2=S)cc1)=O
InChI	InChI=1S/C17H14N4O3S/c22-16(23)13-8-6-12(7-9-13)10-18-21-15(19-20-17(21)25)11-24-14-4-2-1-3-5-14/h1-10H,11H2,(H,20,25)(H,22,23)
InChIK	LTZBXYVYFIHMDY-UHFFFAOYSA-N
TotalMolweight	354.389
Molweight	354.389
MonoisotopicMass	354.078661
CLogP	2.3803
CLogS	-4.244
H Acceptors	7
H Donors	2
TotalSurfaceArea	269.58
Relative PSA	0.379
PolarSurfaceArea	118.61
Druglikeness	3.1734
Mutagenic	high
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	imine/hydrazone of aldehyde; thio-amide/urea
Shape Index	0.64
Fragments	1
Non HAtoms	25
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	6
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	4
Symmetricatoms	4
AcidicOxygens	1
StereoCon

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