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8-hydroxy-7-[[2-[4-[(E)-2-[4-[[2-[(8-hydroxy-5-sulfoquinolin-7-yl)methylsulfanyl]acetyl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-2-oxoethyl]sulfanylmethyl]quinoline-5-sulfonic acid

Formula:C38H32N4O16S6 Mutagenic:high Tumorigenic:high Reproductive Effective:none 8-hydroxy-7-[[2-[4-[(E)-2-[4-[[2-[(8-hydroxy-5-sulfoquinolin-7-yl)methylsulfanyl]acetyl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-2-oxoethyl]sulfanylmethyl]quinoline-5-sulfonic acid is not a drug-like molecule.
MolName8-hydroxy-7-[[2-[4-[(E)-2-[4-[[2-[(8-hydroxy-5-sulfoquinolin-7-yl)methylsulfanyl]acetyl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-2-oxoethyl]sulfanylmethyl]quinoline-5-sulfonic acid
MolecularFormulaC38H32N4O16S6
SmilesOc(c1ncccc11)c(CSCC(Nc2cc(S(O)(=O)=O)c(/C=C/c(ccc(NC(CSCc(cc(c3cccnc33)S(O)(=O)=O)c3O)=O)c3)c3S(O)(=O)=O)cc2)=O)cc1S(O)(=O)=O
InChIInChI=1S/C38H32N4O16S6/c43-33(19-59-17-23-13-31(63(53,54)55)27-3-1-11-39-35(27)37(23)45)41-25-9-7-21(29(15-25)61(47,48)49)5-6-22-8-10-26(16-30(22)62(50,51)52)42-34(44)20-60-18-24-14-32(64(56,57)58)28-4-2-12-40-36(28)38(24)46/h1-16,45-46H,17-20H2,(H,41,43)
InChIKYZBOMJRHIDEKGU-UHFFFAOYSA-N
TotalMolweight993.08
Molweight993.08
MonoisotopicMass992.013756
CLogP-2.4358
CLogS-3.592
H Acceptors20
H Donors8
TotalSurfaceArea646.62
Relative PSA0.46216
PolarSurfaceArea426.04
Druglikeness-0.50214
Mutagenichigh
Tumorigenichigh
Reproductive Effectivenone
Irritanthigh
Nasty Functions
Shape Index0.5
Fragments1
Non HAtoms64
NonCHAtoms26
Electronegative Atoms26
Rotatable Bond16
Rings Closures6
Small Rings6
Aromatic Rings6
Aromatic Atoms32
Sp3Atoms16
Symmetricatoms34
Amides2
Aromatic Nitrogens2
AcidicOxygens4
StereoCon

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