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2-[[4-[(E)-2-[4-[(2-carboxy-4,6-dihydroxyphenyl)methylamino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]methyl]-3,5-dihydroxybenzoic acid

Formula:C30H26N2O14S2 Mutagenic:high Tumorigenic:high Reproductive Effective:none 2-[[4-[(E)-2-[4-[(2-carboxy-4,6-dihydroxyphenyl)methylamino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]methyl]-3,5-dihydroxybenzoic acid is not a drug-like molecule.
MolName2-[[4-[(E)-2-[4-[(2-carboxy-4,6-dihydroxyphenyl)methylamino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]methyl]-3,5-dihydroxybenzoic acid
MolecularFormulaC30H26N2O14S2
SmilesOC(c1cc(O)cc(O)c1CNc1cc(S(O)(=O)=O)c(/C=C/c(ccc(NCc(c(C(O)=O)cc(O)c2)c2O)c2)c2S(O)(=O)=O)cc1)=O
InChIInChI=1S/C30H26N2O14S2/c33-19-9-21(29(37)38)23(25(35)11-19)13-31-17-5-3-15(27(7-17)47(41,42)43)1-2-16-4-6-18(8-28(16)48(44,45)46)32-14-24-22(30(39)40)10-20(34)12-26(24)36/h1-12,31-36H,13-14H2,(H,37,38)(H,39,40)(H,41,42,43)(H,44,45,46)
InChIKGZSMAIKITCAVRK-UHFFFAOYSA-N
TotalMolweight702.668
Molweight702.668
MonoisotopicMass702.082548
CLogP-0.8744
CLogS-2.572
H Acceptors16
H Donors10
TotalSurfaceArea472.94
Relative PSA0.44606
PolarSurfaceArea305.08
Druglikeness-1.6019
Mutagenichigh
Tumorigenichigh
Reproductive Effectivenone
Irritanthigh
Nasty Functions
Shape Index0.5
Fragments1
Non HAtoms48
NonCHAtoms18
Electronegative Atoms18
Rotatable Bond12
Rings Closures4
Small Rings4
Aromatic Rings4
Aromatic Atoms24
Sp3Atoms12
Symmetricatoms25
Amines2
Aromatic Amines2
AcidicOxygens4
StereoCon

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