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

Formula:C23H18N4O3S Mutagenic:high Tumorigenic:none Reproductive Effective:high 4-[[2-[(Z)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]methyl]benzoic acid is a drug-like molecule.

MolName	4-[[2-[(Z)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]methyl]benzoic acid
MolecularFormula	C23H18N4O3S
Smiles	OC(c1ccc(COc2c(/C=N\N(C(c3ccccc3)=NN3)C3=S)cccc2)cc1)=O
InChI	InChI=1S/C23H18N4O3S/c28-22(29)18-12-10-16(11-13-18)15-30-20-9-5-4-8-19(20)14-24-27-21(25-26-23(27)31)17-6-2-1-3-7-17/h1-14H,15H2,(H,26,31)(H,28,29)
InChIK	VELQYAZEYZCWEI-UHFFFAOYSA-N
TotalMolweight	430.487
Molweight	430.487
MonoisotopicMass	430.109961
CLogP	4.1282
CLogS	-5.805
H Acceptors	7
H Donors	2
TotalSurfaceArea	329.34
Relative PSA	0.31023
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	0.58065
Fragments	1
Non HAtoms	31
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	7
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	18
Sp3Atoms	4
Symmetricatoms	4
AcidicOxygens	1
StereoCon

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