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

Formula:C16H11N4O2BrS Mutagenic:high Tumorigenic:none Reproductive Effective:high 2-[(Z)-[3-(2-bromophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid is a drug-like molecule.

MolName	2-[(Z)-[3-(2-bromophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
MolecularFormula	C16H11N4O2BrS
Smiles	OC(c1c(/C=N\N(C(c(cccc2)c2Br)=NN2)C2=S)cccc1)=O
InChI	InChI=1S/C16H11BrN4O2S/c17-13-8-4-3-7-12(13)14-19-20-16(24)21(14)18-9-10-5-1-2-6-11(10)15(22)23/h1-9H,(H,20,24)(H,22,23)
InChIK	PUSCXLNXFPPMBQ-UHFFFAOYSA-N
TotalMolweight	403.259
Molweight	403.259
MonoisotopicMass	401.978607
CLogP	3.5053
CLogS	-5.298
H Acceptors	6
H Donors	2
TotalSurfaceArea	264.45
Relative PSA	0.34853
PolarSurfaceArea	109.38
Druglikeness	1.6006
Mutagenic	high
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	imine/hydrazone of aldehyde; thio-amide/urea
Shape Index	0.5
Fragments	1
Non HAtoms	24
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	4
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	2
AcidicOxygens	1
StereoCon

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