4-nitro-N-[5-[2-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide

Formula:C18H13N7O6S Mutagenic:none Tumorigenic:none Reproductive Effective:none 4-nitro-N-[5-[2-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide is not a drug-like molecule.

MolName	4-nitro-N-[5-[2-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide
MolecularFormula	C18H13N7O6S
Smiles	[O-][N+](c(cc1)ccc1C(Nc1nnc(CC(N/N=C\c2cc([N+]([O-])=O)ccc2)=O)s1)=O)=O
InChI	InChI=1S/C18H13N7O6S/c26-15(21-19-10-11-2-1-3-14(8-11)25(30)31)9-16-22-23-18(32-16)20-17(27)12-4-6-13(7-5-12)24(28)29/h1-8,10H,9H2,(H,21,26)(H,20,23,27)
InChIK	GUHAWHQFUYYEIK-UHFFFAOYSA-N
TotalMolweight	455.41
Molweight	455.41
MonoisotopicMass	455.064803
CLogP	1.347
CLogS	-5.325
H Acceptors	13
H Donors	2
TotalSurfaceArea	330.52
Relative PSA	0.49513
PolarSurfaceArea	216.22
Druglikeness	1.4073
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde
Shape Index	0.65625
Fragments	1
Non HAtoms	32
NonCHAtoms	14
Electronegative Atoms	14
Rotatable Bond	8
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	17
Sp3Atoms	3
Symmetricatoms	2
Amides	1
Aromatic Nitrogens	2
AcidicOxygens	2
StereoCon

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1 - 4-nitro-N-[5-[2-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide | 2 - 4-nitro-N-[5-[2-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide

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