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5-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate

Formula:C44H34N12O6S2 Mutagenic:high Tumorigenic:high Reproductive Effective:none 5-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate is not a drug-like molecule.
MolName5-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
MolecularFormulaC44H34N12O6S2
Smiles[O-]S(c1c(/C=C/c(ccc(Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c2)c2S([O-])(=O)=O)ccc(Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1)(=O)=O
InChIInChI=1S/C44H36N12O6S2/c57-63(58,59)37-27-35(49-43-53-39(45-31-13-5-1-6-14-31)51-40(54-43)46-32-15-7-2-8-16-32)25-23-29(37)21-22-30-24-26-36(28-38(30)64(60,61)62)50-44-55-41(47-33-17-9-3-10-18-33)52-42(56-44)48-34-19-11-4-12-20-34/h1-28H,(H,57,58,59)(H,60
InChIKHRHCYUBSBRXMIN-UHFFFAOYSA-L
TotalMolweight890.964
Molweight890.964
MonoisotopicMass890.216568
CLogP3.916
CLogS-10.804
H Acceptors18
H Donors6
TotalSurfaceArea651.62
Relative PSA0.33808
PolarSurfaceArea280.68
Druglikeness-10.24
Mutagenichigh
Tumorigenichigh
Reproductive Effectivenone
Irritanthigh
Nasty Functions
Shape Index0.4375
Fragments1
Non HAtoms64
NonCHAtoms20
Electronegative Atoms20
Rotatable Bond16
Rings Closures8
Small Rings8
Aromatic Rings8
Aromatic Atoms48
Sp3Atoms4
Symmetricatoms44
Aromatic Nitrogens6
BasicNitrogens6
AcidicOxygens2
StereoCon

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