3-[(5Z)-4,6-dioxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid

Formula:C22H19N3O4S Mutagenic:high Tumorigenic:low Reproductive Effective:high 3-[(5Z)-4,6-dioxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid is a drug-like molecule.

MolName	3-[(5Z)-4,6-dioxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
MolecularFormula	C22H19N3O4S
Smiles	OC(c1cccc(N(C(/C(/C(N2)=O)=C\c(cc3)ccc3N3CCCC3)=O)C2=S)c1)=O
InChI	InChI=1S/C22H19N3O4S/c26-19-18(12-14-6-8-16(9-7-14)24-10-1-2-11-24)20(27)25(22(30)23-19)17-5-3-4-15(13-17)21(28)29/h3-9,12-13H,1-2,10-11H2,(H,28,29)(H,23,26,30)
InChIK	QRRHTTKFBFLSHT-UHFFFAOYSA-N
TotalMolweight	421.476
Molweight	421.476
MonoisotopicMass	421.109627
CLogP	2.492
CLogS	-4.706
H Acceptors	7
H Donors	2
TotalSurfaceArea	310.14
Relative PSA	0.3185
PolarSurfaceArea	122.04
Druglikeness	4.5366
Mutagenic	high
Tumorigenic	low
Reproductive Effective	high
Irritant	none
Nasty Functions	twice activated DB; thio-amide/urea
Shape Index	0.53333
Fragments	1
Non HAtoms	30
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	4
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	6
Symmetricatoms	4
Amides	2
Amines	1
Aromatic Amines	1
AcidicOxygens	1
StereoCon

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1 - 3-[(5Z)-4,6-dioxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid | 2 - 3-[(5Z)-4,6-dioxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid

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