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

Formula:C22H14N3O4ClS Mutagenic:high Tumorigenic:none Reproductive Effective:high 4-[2-[(Z)-[1-(2-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid is a drug-like molecule.

MolName	4-[2-[(Z)-[1-(2-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
MolecularFormula	C22H14N3O4ClS
Smiles	OC(c(cc1)ccc1-n1c(/C=C(/C(NC(N2c(cccc3)c3Cl)=S)=O)\C2=O)ccc1)=O
InChI	InChI=1S/C22H14ClN3O4S/c23-17-5-1-2-6-18(17)26-20(28)16(19(27)24-22(26)31)12-15-4-3-11-25(15)14-9-7-13(8-10-14)21(29)30/h1-12H,(H,29,30)(H,24,27,31)
InChIK	ATHKJFKGNNGDIQ-UHFFFAOYSA-N
TotalMolweight	451.889
Molweight	451.889
MonoisotopicMass	451.039354
CLogP	2.8459
CLogS	-7.057
H Acceptors	7
H Donors	2
TotalSurfaceArea	322.68
Relative PSA	0.31641
PolarSurfaceArea	123.73
Druglikeness	3.8879
Mutagenic	high
Tumorigenic	none
Reproductive Effective	high
Irritant	low
Nasty Functions	twice activated DB; thio-amide/urea
Shape Index	0.51613
Fragments	1
Non HAtoms	31
NonCHAtoms	9
Electronegative Atoms	9
Rotatable Bond	4
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	17
Sp3Atoms	2
Symmetricatoms	2
Amides	2
Aromatic Nitrogens	1
AcidicOxygens	1
StereoCon

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

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