1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]thiourea

Formula:C16H16N4O5S2 Mutagenic:high Tumorigenic:high Reproductive Effective:high 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]thiourea is a drug-like molecule.

MolName	1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]thiourea
MolecularFormula	C16H16N4O5S2
Smiles	[O-][N+](c(cccc1)c1-c1ccc(/C=N\NC(N[C@H](CC2)CS2(=O)=O)=S)o1)=O
InChI	InChI=1S/C16H16N4O5S2/c21-20(22)14-4-2-1-3-13(14)15-6-5-12(25-15)9-17-19-16(26)18-11-7-8-27(23,24)10-11/h1-6,9,11H,7-8,10H2,(H2,18,19,26)/t11-/m0/s1
InChIK	UGZHKPIKIOGNAE-NSHDSACASA-N
TotalMolweight	408.458
Molweight	408.458
MonoisotopicMass	408.056211
CLogP	1.2645
CLogS	-5.278
H Acceptors	9
H Donors	2
TotalSurfaceArea	295.63
Relative PSA	0.45848
PolarSurfaceArea	169.99
Druglikeness	-4.9585
Mutagenic	high
Tumorigenic	high
Reproductive Effective	high
Irritant	none
Nasty Functions	aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea
Shape Index	0.59259
Fragments	1
Non HAtoms	27
NonCHAtoms	11
Electronegative Atoms	11
StereoCenters	1
Rotatable Bond	5
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	11
Sp3Atoms	7
Symmetricatoms	1
AcidicOxygens	1
StereoCon	this enantiomer

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1 - 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]thiourea | 2 - 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]thiourea

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