N-(1,3-benzodioxol-5-yl)-2-[(5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

Formula:C21H17N3O8S2 Mutagenic:none Tumorigenic:none Reproductive Effective:none N-(1,3-benzodioxol-5-yl)-2-[(5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is not a drug-like molecule.

MolName	N-(1,3-benzodioxol-5-yl)-2-[(5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
MolecularFormula	C21H17N3O8S2
Smiles	[O-][N+](c(cc(/C=C(/C(N1CC(Nc(cc2)cc3c2OCO3)=O)=O)\SC1=O)cc1)c1SCCO)=O
InChI	InChI=1S/C21H17N3O8S2/c25-5-6-33-17-4-1-12(7-14(17)24(29)30)8-18-20(27)23(21(28)34-18)10-19(26)22-13-2-3-15-16(9-13)32-11-31-15/h1-4,7-9,25H,5-6,10-11H2,(H,22,26)
InChIK	HFDJTAXTSFELQX-UHFFFAOYSA-N
TotalMolweight	503.511
Molweight	503.511
MonoisotopicMass	503.045707
CLogP	1.772
CLogS	-5.805
H Acceptors	11
H Donors	2
TotalSurfaceArea	345.78
Relative PSA	0.44141
PolarSurfaceArea	201.59
Druglikeness	0.10563
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro; limit! methylene-thiazolidine-2,4-dione
Shape Index	0.58824
Fragments	1
Non HAtoms	34
NonCHAtoms	13
Electronegative Atoms	13
Rotatable Bond	8
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	10
Amides	2
AcidicOxygens	1
StereoCon

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1 - N-(1,3-benzodioxol-5-yl)-2-[(5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide | 2 - N-(1,3-benzodioxol-5-yl)-2-[(5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

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