N-[5-[2-[(2Z)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide

Formula:C19H13N6O6BrS Mutagenic:none Tumorigenic:none Reproductive Effective:none N-[5-[2-[(2Z)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide is not a drug-like molecule.

MolName	N-[5-[2-[(2Z)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
MolecularFormula	C19H13N6O6BrS
Smiles	[O-][N+](c(cc1)ccc1C(Nc1nnc(CC(N/N=C\c(cc2OCOc2c2)c2Br)=O)s1)=O)=O
InChI	InChI=1S/C19H13BrN6O6S/c20-13-6-15-14(31-9-32-15)5-11(13)8-21-23-16(27)7-17-24-25-19(33-17)22-18(28)10-1-3-12(4-2-10)26(29)30/h1-6,8H,7,9H2,(H,23,27)(H,22,25,28)
InChIK	YGQMDINHACJBLL-UHFFFAOYSA-N
TotalMolweight	533.318
Molweight	533.318
MonoisotopicMass	531.980065
CLogP	3.1052
CLogS	-6.41
H Acceptors	12
H Donors	2
TotalSurfaceArea	345.74
Relative PSA	0.44319
PolarSurfaceArea	188.86
Druglikeness	-0.46408
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde
Shape Index	0.63636
Fragments	1
Non HAtoms	33
NonCHAtoms	14
Electronegative Atoms	14
Rotatable Bond	7
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	17
Sp3Atoms	5
Symmetricatoms	2
Amides	1
Aromatic Nitrogens	2
AcidicOxygens	1
StereoCon

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1 - N-[5-[2-[(2Z)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide | 2 - N-[5-[2-[(2Z)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide

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