5-[(2-hydroxy-5-sulfobenzoyl)amino]-2-[(E)-2-[4-[(2-hydroxy-5-sulfobenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid

Formula:C28H22N2O16S4 Mutagenic:high Tumorigenic:high Reproductive Effective:none 5-[(2-hydroxy-5-sulfobenzoyl)amino]-2-[(E)-2-[4-[(2-hydroxy-5-sulfobenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is not a drug-like molecule.

MolName	5-[(2-hydroxy-5-sulfobenzoyl)amino]-2-[(E)-2-[4-[(2-hydroxy-5-sulfobenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
MolecularFormula	C28H22N2O16S4
Smiles	Oc(ccc(S(O)(=O)=O)c1)c1C(Nc1cc(S(O)(=O)=O)c(/C=C/c(ccc(NC(c(cc(cc2)S(O)(=O)=O)c2O)=O)c2)c2S(O)(=O)=O)cc1)=O
InChI	InChI=1S/C28H22N2O16S4/c31-23-9-7-19(47(35,36)37)13-21(23)27(33)29-17-5-3-15(25(11-17)49(41,42)43)1-2-16-4-6-18(12-26(16)50(44,45)46)30-28(34)22-14-20(48(38,39)40)8-10-24(22)32/h1-14,31-32H,(H,29,33)(H,30,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46
InChIK	ZHSKMNYWKHKDDM-UHFFFAOYSA-N
TotalMolweight	770.745
Molweight	770.745
MonoisotopicMass	769.985218
CLogP	-3.447
CLogS	-0.608
H Acceptors	18
H Donors	8
TotalSurfaceArea	489.88
Relative PSA	0.49384
PolarSurfaceArea	349.66
Druglikeness	-0.029776
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	high
Nasty Functions
Shape Index	0.48
Fragments	1
Non HAtoms	50
NonCHAtoms	22
Electronegative Atoms	22
Rotatable Bond	10
Rings Closures	4
Small Rings	4
Aromatic Rings	4
Aromatic Atoms	24
Sp3Atoms	10
Symmetricatoms	27
Amides	2
AcidicOxygens	4
StereoCon

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1 - 5-[(2-hydroxy-5-sulfobenzoyl)amino]-2-[(E)-2-[4-[(2-hydroxy-5-sulfobenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid | 2 - 5-[(2-hydroxy-5-sulfobenzoyl)amino]-2-[(E)-2-[4-[(2-hydroxy-5-sulfobenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid

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