2-[(5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid

Formula:C18H12N2O8S2 Mutagenic:high Tumorigenic:high Reproductive Effective:none 2-[(5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid is a drug-like molecule.

MolName	2-[(5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
MolecularFormula	C18H12N2O8S2
Smiles	[O-][N+](c(cc1)ccc1-c1ccc(/C=C(\C(N2C(CC(O)=O)C(O)=O)=O)/SC2=S)o1)=O
InChI	InChI=1S/C18H12N2O8S2/c21-15(22)8-12(17(24)25)19-16(23)14(30-18(19)29)7-11-5-6-13(28-11)9-1-3-10(4-2-9)20(26)27/h1-7,12H,8H2,(H,21,22)(H,24,25)/t12-/m0/s1
InChIK	OYPKGXDMUWXBRC-LBPRGKRZSA-N
TotalMolweight	448.431
Molweight	448.431
MonoisotopicMass	448.003508
CLogP	0.0818
CLogS	-4.956
H Acceptors	10
H Donors	2
TotalSurfaceArea	310.3
Relative PSA	0.51205
PolarSurfaceArea	211.26
Druglikeness	-2.0746
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.56667
Fragments	1
Non HAtoms	30
NonCHAtoms	12
Electronegative Atoms	12
StereoCenters	1
Rotatable Bond	7
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	11
Sp3Atoms	7
Symmetricatoms	2
Amides	1
AcidicOxygens	3
StereoCon	racemate

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