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

Formula:C25H24N4O4S Mutagenic:high Tumorigenic:high Reproductive Effective:none 3-[5-[(Z)-[2-(2-cyclohexylethyl)-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-(2-cyclohexylethyl)-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoic acid
MolecularFormula	C25H24N4O4S
Smiles	N=C(/C1=C/c2ccc(-c3cc(C(O)=O)ccc3)o2)N2N=C(CCC3CCCCC3)SC2=NC1=O
InChI	InChI=1S/C25H24N4O4S/c26-22-19(14-18-10-11-20(33-18)16-7-4-8-17(13-16)24(31)32)23(30)27-25-29(22)28-21(34-25)12-9-15-5-2-1-3-6-15/h4,7-8,10-11,13-15,26H,1-3,5-6,9,12H2,(H,31,32)
InChIK	CYBXPLRSWSBRQX-UHFFFAOYSA-N
TotalMolweight	476.556
Molweight	476.556
MonoisotopicMass	476.151826
CLogP	3.8195
CLogS	-5.175
H Acceptors	8
H Donors	2
TotalSurfaceArea	351.63
Relative PSA	0.32122
PolarSurfaceArea	144.62
Druglikeness	1.053
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Nasty Functions	twice activated DB
Shape Index	0.58824
Fragments	1
Non HAtoms	34
NonCHAtoms	9
Electronegative Atoms	9
Rotatable Bond	6
Rings Closures	5
Small Rings	5
Aromatic Rings	2
Aromatic Atoms	11
Sp3Atoms	10
Symmetricatoms	2
BasicNitrogens	1
AcidicOxygens	1
StereoCon

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

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