(E)-4-[[4-[[(E)-3-carboxyprop-2-enoyl]amino]-1,1-dioxothiolan-3-yl]amino]-4-oxobut-2-enoic acid

Formula:C12H14N2O8S Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-4-[[4-[[(E)-3-carboxyprop-2-enoyl]amino]-1,1-dioxothiolan-3-yl]amino]-4-oxobut-2-enoic acid is a drug-like molecule.

MolName	(E)-4-[[4-[[(E)-3-carboxyprop-2-enoyl]amino]-1,1-dioxothiolan-3-yl]amino]-4-oxobut-2-enoic acid
MolecularFormula	C12H14N2O8S
Smiles	OC(/C=C/C(NC(CS(C1)(=O)=O)C1NC(/C=C/C(O)=O)=O)=O)=O
InChI	InChI=1S/C12H14N2O8S/c15-9(1-3-11(17)18)13-7-5-23(21,22)6-8(7)14-10(16)2-4-12(19)20/h1-4,7-8H,5-6H2,(H,13,15)(H,14,16)(H,17,18)(H,19,20)
InChIK	ICZJUCYXCXMUFC-UHFFFAOYSA-N
TotalMolweight	346.315
Molweight	346.315
MonoisotopicMass	346.047088
CLogP	-3.0628
CLogS	-0.444
H Acceptors	10
H Donors	4
TotalSurfaceArea	240.72
Relative PSA	0.53946
PolarSurfaceArea	175.32
Druglikeness	-0.71374
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.6087
Fragments	1
Non HAtoms	23
NonCHAtoms	11
Electronegative Atoms	11
StereoCenters	2
Rotatable Bond	6
Rings Closures	1
Small Rings	1
Sp3Atoms	7
Symmetricatoms	11
Amides	2
AcidicOxygens	2
StereoCon	unknown chirality

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1 - (E)-4-[[4-[[(E)-3-carboxyprop-2-enoyl]amino]-1,1-dioxothiolan-3-yl]amino]-4-oxobut-2-enoic acid | 2 - (E)-4-[[4-[[(E)-3-carboxyprop-2-enoyl]amino]-1,1-dioxothiolan-3-yl]amino]-4-oxobut-2-enoic acid

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