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5-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid

Formula:C40H40N12O8S2 Mutagenic:high Tumorigenic:high Reproductive Effective:none 5-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is not a drug-like molecule.
MolName5-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
MolecularFormulaC40H40N12O8S2
SmilesOS(c1c(/C=C/c(ccc(Nc2nc(N3CCOCC3)nc(Nc3ccccc3)n2)c2)c2S(O)(=O)=O)ccc(Nc2nc(N3CCOCC3)nc(Nc3ccccc3)n2)c1)(=O)=O
InChIInChI=1S/C40H40N12O8S2/c53-61(54,55)33-25-31(43-37-45-35(41-29-7-3-1-4-8-29)47-39(49-37)51-17-21-59-22-18-51)15-13-27(33)11-12-28-14-16-32(26-34(28)62(56,57)58)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52-19-23-60-24-20-52/h1-16,25-26H,17-24H2,(H,53,54,
InChIKYGUMVDWOQQJBGA-UHFFFAOYSA-N
TotalMolweight880.966
Molweight880.966
MonoisotopicMass880.253348
CLogP2.6884
CLogS-7.854
H Acceptors20
H Donors6
TotalSurfaceArea630.5
Relative PSA0.35229
PolarSurfaceArea275.9
Druglikeness-1.9367
Mutagenichigh
Tumorigenichigh
Reproductive Effectivenone
Irritanthigh
Nasty Functions
Shape Index0.45161
Fragments1
Non HAtoms62
NonCHAtoms22
Electronegative Atoms22
Rotatable Bond14
Rings Closures8
Small Rings8
Aromatic Rings6
Aromatic Atoms36
Sp3Atoms14
Symmetricatoms36
Aromatic Nitrogens6
BasicNitrogens6
AcidicOxygens2
StereoCon

Request More Details | 5-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid


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