2-[(Z)-[[2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid

Formula:C23H17N6O3BrS Mutagenic:none Tumorigenic:none Reproductive Effective:none 2-[(Z)-[[2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid is not a drug-like molecule.

MolName	2-[(Z)-[[2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid
MolecularFormula	C23H17N6O3BrS
Smiles	OC(c1c(/C=N\NC(CSc2nnc(-c3ccncc3)n2-c(cc2)ccc2Br)=O)cccc1)=O
InChI	InChI=1S/C23H17BrN6O3S/c24-17-5-7-18(8-6-17)30-21(15-9-11-25-12-10-15)28-29-23(30)34-14-20(31)27-26-13-16-3-1-2-4-19(16)22(32)33/h1-13H,14H2,(H,27,31)(H,32,33)
InChIK	XGOWDNJGEGVJCD-UHFFFAOYSA-N
TotalMolweight	537.397
Molweight	537.397
MonoisotopicMass	536.02662
CLogP	3.7412
CLogS	-8.468
H Acceptors	9
H Donors	2
TotalSurfaceArea	365.97
Relative PSA	0.32631
PolarSurfaceArea	147.66
Druglikeness	3.4464
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	acyl-hydrazone; imine/hydrazone of aldehyde
Shape Index	0.5
Fragments	1
Non HAtoms	34
NonCHAtoms	11
Electronegative Atoms	11
Rotatable Bond	8
Rings Closures	4
Small Rings	4
Aromatic Rings	4
Aromatic Atoms	23
Sp3Atoms	3
Symmetricatoms	4
Aromatic Nitrogens	4
AcidicOxygens	1
StereoCon

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1 - 2-[(Z)-[[2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid | 2 - 2-[(Z)-[[2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid

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