2-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfoanilino]methyl]-3,5-dihydroxybenzoic acid

Formula:C22H20N2O10S2 Mutagenic:high Tumorigenic:high Reproductive Effective:none 2-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfoanilino]methyl]-3,5-dihydroxybenzoic acid is not a drug-like molecule.

MolName	2-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfoanilino]methyl]-3,5-dihydroxybenzoic acid
MolecularFormula	C22H20N2O10S2
Smiles	Nc1cc(S(O)(=O)=O)c(/C=C/c(ccc(NCc(c(C(O)=O)cc(O)c2)c2O)c2)c2S(O)(=O)=O)cc1
InChI	InChI=1S/C22H20N2O10S2/c23-14-5-3-12(20(7-14)35(29,30)31)1-2-13-4-6-15(8-21(13)36(32,33)34)24-11-18-17(22(27)28)9-16(25)10-19(18)26/h1-10,24-26H,11,23H2,(H,27,28)(H,29,30,31)(H,32,33,34)
InChIK	ZOVIIZYTCZNLSL-UHFFFAOYSA-N
TotalMolweight	536.537
Molweight	536.537
MonoisotopicMass	536.055938
CLogP	-1.4105
CLogS	-1.844
H Acceptors	12
H Donors	7
TotalSurfaceArea	359.68
Relative PSA	0.4516
PolarSurfaceArea	241.31
Druglikeness	-2.8195
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	high
Nasty Functions
Shape Index	0.5
Fragments	1
Non HAtoms	36
NonCHAtoms	14
Electronegative Atoms	14
Rotatable Bond	8
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	18
Sp3Atoms	8
Symmetricatoms	2
Amines	2
Aromatic Amines	2
AcidicOxygens	3
StereoCon

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1 - 2-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfoanilino]methyl]-3,5-dihydroxybenzoic acid | 2 - 2-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfoanilino]methyl]-3,5-dihydroxybenzoic acid

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