1-(4-morpholin-4-ylsulfonylphenyl)-3-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]thiourea

Formula:C20H21N5O5S2 Mutagenic:high Tumorigenic:none Reproductive Effective:high 1-(4-morpholin-4-ylsulfonylphenyl)-3-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]thiourea is a drug-like molecule.

MolName	1-(4-morpholin-4-ylsulfonylphenyl)-3-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]thiourea
MolecularFormula	C20H21N5O5S2
Smiles	[O-][N+](c1c(/C=C/C=N\NC(Nc(cc2)ccc2S(N2CCOCC2)(=O)=O)=S)cccc1)=O
InChI	InChI=1S/C20H21N5O5S2/c26-25(27)19-6-2-1-4-16(19)5-3-11-21-23-20(31)22-17-7-9-18(10-8-17)32(28,29)24-12-14-30-15-13-24/h1-11H,12-15H2,(H2,22,23,31)
InChIK	LYNRREBRTRKFQU-UHFFFAOYSA-N
TotalMolweight	475.549
Molweight	475.549
MonoisotopicMass	475.09841
CLogP	1.7317
CLogS	-4.279
H Acceptors	10
H Donors	2
TotalSurfaceArea	354
Relative PSA	0.3813
PolarSurfaceArea	169.32
Druglikeness	-2.4664
Mutagenic	high
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea
Shape Index	0.625
Fragments	1
Non HAtoms	32
NonCHAtoms	12
Electronegative Atoms	12
Rotatable Bond	6
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	8
Symmetricatoms	5
Amides	1
AcidicOxygens	1
StereoCon

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1 - 1-(4-morpholin-4-ylsulfonylphenyl)-3-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]thiourea | 2 - 1-(4-morpholin-4-ylsulfonylphenyl)-3-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]thiourea

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