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

Formula:C22H13N3O4Cl2S Mutagenic:high Tumorigenic:none Reproductive Effective:high 3-[2-[(E)-[1-(2,3-dichlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid is a drug-like molecule.

MolName	3-[2-[(E)-[1-(2,3-dichlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
MolecularFormula	C22H13N3O4Cl2S
Smiles	OC(c1cccc(-n2c(/C=C(\C(NC(N3c4cccc(Cl)c4Cl)=S)=O)/C3=O)ccc2)c1)=O
InChI	InChI=1S/C22H13Cl2N3O4S/c23-16-7-2-8-17(18(16)24)27-20(29)15(19(28)25-22(27)32)11-14-6-3-9-26(14)13-5-1-4-12(10-13)21(30)31/h1-11H,(H,30,31)(H,25,28,32)
InChIK	KLAMRSKPYZXWSM-UHFFFAOYSA-N
TotalMolweight	486.334
Molweight	486.334
MonoisotopicMass	485.000381
CLogP	3.4519
CLogS	-7.793
H Acceptors	7
H Donors	2
TotalSurfaceArea	338.1
Relative PSA	0.30198
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	0.46875
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
Aromatic Nitrogens	1
AcidicOxygens	1
StereoCon

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

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