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5-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-[(E)-2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid

Formula:C38H22N2O10S2 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-sulfophenyl]ethenyl]benzenesulfonic acid 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-sulfophenyl]ethenyl]benzenesulfonic acid
MolecularFormulaC38H22N2O10S2
SmilesOS(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)
InChIKLJYDMRXPTJDCDK-UHFFFAOYSA-N
TotalMolweight730.729
Molweight730.729
MonoisotopicMass730.071588
CLogP3.4552
CLogS-7.884
H Acceptors12
H Donors2
TotalSurfaceArea482.7
Relative PSA0.29546
PolarSurfaceArea200.26
Druglikeness-2.4523
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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