2-chloro-5-[5-[(Z)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid

Formula:C22H12N2O5ClFS Mutagenic:high Tumorigenic:high Reproductive Effective:high 2-chloro-5-[5-[(Z)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid is a drug-like molecule.

MolName	2-chloro-5-[5-[(Z)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
MolecularFormula	C22H12N2O5ClFS
Smiles	OC(c(cc(cc1)-c2ccc(/C=C(/C(NC(N3c(cccc4)c4F)=S)=O)\C3=O)o2)c1Cl)=O
InChI	InChI=1S/C22H12ClFN2O5S/c23-15-7-5-11(9-13(15)21(29)30)18-8-6-12(31-18)10-14-19(27)25-22(32)26(20(14)28)17-4-2-1-3-16(17)24/h1-10H,(H,29,30)(H,25,27,32)
InChIK	VXIYSEKMHOOPOH-UHFFFAOYSA-N
TotalMolweight	470.863
Molweight	470.863
MonoisotopicMass	470.013948
CLogP	3.6467
CLogS	-6.494
H Acceptors	7
H Donors	2
TotalSurfaceArea	329.52
Relative PSA	0.33182
PolarSurfaceArea	131.94
Druglikeness	3.2315
Mutagenic	high
Tumorigenic	high
Reproductive Effective	high
Irritant	none
Nasty Functions	twice activated DB; thio-amide/urea
Shape Index	0.5
Fragments	1
Non HAtoms	32
NonCHAtoms	10
Electronegative Atoms	10
Rotatable Bond	4
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	17
Sp3Atoms	2
Amides	2
AcidicOxygens	1
StereoCon

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1 - 2-chloro-5-[5-[(Z)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid | 2 - 2-chloro-5-[5-[(Z)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid

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