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

Formula:C22H14N4O4S2 Mutagenic:high Tumorigenic:high Reproductive Effective:none 4-[5-[(E)-[5-imino-7-oxo-2-(thiophen-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoic acid is a drug-like molecule.

MolName	4-[5-[(E)-[5-imino-7-oxo-2-(thiophen-2-ylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoic acid
MolecularFormula	C22H14N4O4S2
Smiles	N=C(/C1=C\c2ccc(-c(cc3)ccc3C(O)=O)o2)N2N=C(Cc3cccs3)SC2=NC1=O
InChI	InChI=1S/C22H14N4O4S2/c23-19-16(10-14-7-8-17(30-14)12-3-5-13(6-4-12)21(28)29)20(27)24-22-26(19)25-18(32-22)11-15-2-1-9-31-15/h1-10,23H,11H2,(H,28,29)
InChIK	QARMOGMWOQBZPN-UHFFFAOYSA-N
TotalMolweight	462.509
Molweight	462.509
MonoisotopicMass	462.045646
CLogP	2.8751
CLogS	-4.454
H Acceptors	8
H Donors	2
TotalSurfaceArea	325.77
Relative PSA	0.40922
PolarSurfaceArea	172.86
Druglikeness	6.3654
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Nasty Functions	twice activated DB
Shape Index	0.59375
Fragments	1
Non HAtoms	32
NonCHAtoms	10
Electronegative Atoms	10
Rotatable Bond	5
Rings Closures	5
Small Rings	5
Aromatic Rings	3
Aromatic Atoms	16
Sp3Atoms	3
Symmetricatoms	2
BasicNitrogens	1
AcidicOxygens	1
StereoCon

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

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