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

Formula:C24H16N4O5S Mutagenic:high Tumorigenic:high Reproductive Effective:none 3-[5-[(E)-[5-imino-7-oxo-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoic acid is a drug-like molecule.

MolName	3-[5-[(E)-[5-imino-7-oxo-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoic acid
MolecularFormula	C24H16N4O5S
Smiles	N=C(/C1=C\c2ccc(-c3cc(C(O)=O)ccc3)o2)N2N=C(COc3ccccc3)SC2=NC1=O
InChI	InChI=1S/C24H16N4O5S/c25-21-18(12-17-9-10-19(33-17)14-5-4-6-15(11-14)23(30)31)22(29)26-24-28(21)27-20(34-24)13-32-16-7-2-1-3-8-16/h1-12,25H,13H2,(H,30,31)
InChIK	YNLRWGPVOYWQTH-UHFFFAOYSA-N
TotalMolweight	472.48
Molweight	472.48
MonoisotopicMass	472.084141
CLogP	2.5853
CLogS	-4.259
H Acceptors	9
H Donors	2
TotalSurfaceArea	339.83
Relative PSA	0.3618
PolarSurfaceArea	153.85
Druglikeness	5.6799
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Nasty Functions	twice activated DB
Shape Index	0.58824
Fragments	1
Non HAtoms	34
NonCHAtoms	10
Electronegative Atoms	10
Rotatable Bond	6
Rings Closures	5
Small Rings	5
Aromatic Rings	3
Aromatic Atoms	17
Sp3Atoms	4
Symmetricatoms	2
BasicNitrogens	1
AcidicOxygens	1
StereoCon

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

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