3-[5-[(Z)-(2-cyclohexyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoic acid

Formula:C23H20N4O4S Mutagenic:high Tumorigenic:high Reproductive Effective:none 3-[5-[(Z)-(2-cyclohexyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoic acid is a drug-like molecule.

MolName	3-[5-[(Z)-(2-cyclohexyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoic acid
MolecularFormula	C23H20N4O4S
Smiles	N=C(/C1=C/c2ccc(-c3cc(C(O)=O)ccc3)o2)N2N=C(C3CCCCC3)SC2=NC1=O
InChI	InChI=1S/C23H20N4O4S/c24-19-17(12-16-9-10-18(31-16)14-7-4-8-15(11-14)22(29)30)20(28)25-23-27(19)26-21(32-23)13-5-2-1-3-6-13/h4,7-13,24H,1-3,5-6H2,(H,29,30)
InChIK	GPCYKHCHVIFLKK-UHFFFAOYSA-N
TotalMolweight	448.502
Molweight	448.502
MonoisotopicMass	448.120526
CLogP	2.9107
CLogS	-4.635
H Acceptors	8
H Donors	2
TotalSurfaceArea	324.11
Relative PSA	0.34849
PolarSurfaceArea	144.62
Druglikeness	0.8625
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Nasty Functions	twice activated DB
Shape Index	0.5625
Fragments	1
Non HAtoms	32
NonCHAtoms	9
Electronegative Atoms	9
Rotatable Bond	4
Rings Closures	5
Small Rings	5
Aromatic Rings	2
Aromatic Atoms	11
Sp3Atoms	8
Symmetricatoms	2
BasicNitrogens	1
AcidicOxygens	1
StereoCon

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1 - 3-[5-[(Z)-(2-cyclohexyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoic acid | 2 - 3-[5-[(Z)-(2-cyclohexyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoic acid

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