5-[5-[(Z)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]furan-2-yl]benzene-1,3-dicarboxylic acid

Formula:C23H17N3O6S Mutagenic:high Tumorigenic:high Reproductive Effective:high 5-[5-[(Z)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]furan-2-yl]benzene-1,3-dicarboxylic acid is a drug-like molecule.

MolName	5-[5-[(Z)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]furan-2-yl]benzene-1,3-dicarboxylic acid
MolecularFormula	C23H17N3O6S
Smiles	OC(c1cc(-c2ccc(/C=N\N(C=Nc3c4c(CCCC5)c5s3)C4=O)o2)cc(C(O)=O)c1)=O
InChI	InChI=1S/C23H17N3O6S/c27-21-19-16-3-1-2-4-18(16)33-20(19)24-11-26(21)25-10-15-5-6-17(32-15)12-7-13(22(28)29)9-14(8-12)23(30)31/h5-11H,1-4H2,(H,28,29)(H,30,31)
InChIK	XMYSUALEDCBBJC-UHFFFAOYSA-N
TotalMolweight	463.469
Molweight	463.469
MonoisotopicMass	463.083807
CLogP	3.5941
CLogS	-6.537
H Acceptors	9
H Donors	2
TotalSurfaceArea	332.22
Relative PSA	0.38035
PolarSurfaceArea	161.01
Druglikeness	3.2461
Mutagenic	high
Tumorigenic	high
Reproductive Effective	high
Irritant	high
Nasty Functions	imine/hydrazone of aldehyde
Shape Index	0.51515
Fragments	1
Non HAtoms	33
NonCHAtoms	10
Electronegative Atoms	10
Rotatable Bond	5
Rings Closures	5
Small Rings	5
Aromatic Rings	3
Aromatic Atoms	16
Sp3Atoms	6
Symmetricatoms	5
AcidicOxygens	2
StereoCon

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1 - 5-[5-[(Z)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]furan-2-yl]benzene-1,3-dicarboxylic acid | 2 - 5-[5-[(Z)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]furan-2-yl]benzene-1,3-dicarboxylic acid

Request More Details | 5-[5-[(Z)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]furan-2-yl]benzene-1,3-dicarboxylic acid

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