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5-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-[(E)-2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-sulfonatophenyl]ethenyl]benzenesulfonate

Formula:C38H20N2O10S2 Mutagenic:high Tumorigenic:high Reproductive Effective:none 5-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-[(E)-2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-sulfonatophenyl]ethenyl]benzenesulfonate is not a drug-like molecule.
MolName5-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-[(E)-2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-sulfonatophenyl]ethenyl]benzenesulfonate
MolecularFormulaC38H20N2O10S2
Smiles[O-]S(c1c(/C=C/c(ccc(N(C(c2c3c4cccc3ccc2)=O)C4=O)c2)c2S([O-])(=O)=O)ccc(N(C(c2c3c4cccc3ccc2)=O)C4=O)c1)(=O)=O
InChIInChI=1S/C38H22N2O10S2/c41-35-27-9-1-5-23-6-2-10-28(33(23)27)36(42)39(35)25-17-15-21(31(19-25)51(45,46)47)13-14-22-16-18-26(20-32(22)52(48,49)50)40-37(43)29-11-3-7-24-8-4-12-30(34(24)29)38(40)44/h1-20H,(H,45,46,47)(H,48,49,50)/p-2
InChIKLJYDMRXPTJDCDK-UHFFFAOYSA-L
TotalMolweight728.713
Molweight728.713
MonoisotopicMass728.055938
CLogP0.96
CLogS-7.884
H Acceptors12
TotalSurfaceArea485.06
Relative PSA0.29889
PolarSurfaceArea205.92
Druglikeness-8.9855
Mutagenichigh
Tumorigenichigh
Reproductive Effectivenone
Irritanthigh
Nasty Functions
Shape Index0.42308
Fragments1
Non HAtoms52
NonCHAtoms14
Electronegative Atoms14
Rotatable Bond6
Rings Closures8
Small Rings8
Aromatic Rings6
Aromatic Atoms32
Sp3Atoms4
Symmetricatoms33
Amides2
AcidicOxygens2
StereoCon

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