2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide

Formula:C20H17N5O3S3 Mutagenic:none Tumorigenic:none Reproductive Effective:none 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide is a drug-like molecule.

MolName	2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide
MolecularFormula	C20H17N5O3S3
Smiles	[O-][N+](c1c(/C=C/C=N\NC(CSc2nnc(SCc3ccccc3)s2)=O)cccc1)=O
InChI	InChI=1S/C20H17N5O3S3/c26-18(22-21-12-6-10-16-9-4-5-11-17(16)25(27)28)14-30-20-24-23-19(31-20)29-13-15-7-2-1-3-8-15/h1-12H,13-14H2,(H,22,26)
InChIK	AHHUWLPSBWROLM-UHFFFAOYSA-N
TotalMolweight	471.585
Molweight	471.585
MonoisotopicMass	471.04935
CLogP	3.5097
CLogS	-7.092
H Acceptors	8
H Donors	1
TotalSurfaceArea	352.88
Relative PSA	0.40725
PolarSurfaceArea	191.9
Druglikeness	0.043405
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde
Shape Index	0.67742
Fragments	1
Non HAtoms	31
NonCHAtoms	11
Electronegative Atoms	11
Rotatable Bond	10
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	17
Sp3Atoms	5
Symmetricatoms	2
Aromatic Nitrogens	2
AcidicOxygens	1
StereoCon

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1 - 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide | 2 - 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide

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