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

Formula:C28H36N12O10S2 Mutagenic:high Tumorigenic:high Reproductive Effective:high 5-[[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is not a drug-like molecule.
MolName5-[[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
MolecularFormulaC28H36N12O10S2
SmilesOCCNc1nc(Nc2cc(S(O)(=O)=O)c(/C=C/c(ccc(Nc3nc(NCCO)nc(NCCO)n3)c3)c3S(O)(=O)=O)cc2)nc(NCCO)n1
InChIInChI=1S/C28H36N12O10S2/c41-11-7-29-23-35-24(30-8-12-42)38-27(37-23)33-19-5-3-17(21(15-19)51(45,46)47)1-2-18-4-6-20(16-22(18)52(48,49)50)34-28-39-25(31-9-13-43)36-26(40-28)32-10-14-44/h1-6,15-16,41-44H,7-14H2,(H,45,46,47)(H,48,49,50)(H3,29,30,33,35,37,38)
InChIKPNUWKBDOLBYNIM-UHFFFAOYSA-N
TotalMolweight764.8
Molweight764.8
MonoisotopicMass764.211878
CLogP-3.204
CLogS-3.904
H Acceptors22
H Donors12
TotalSurfaceArea545.7
Relative PSA0.4954
PolarSurfaceArea355.94
Druglikeness-1.7155
Mutagenichigh
Tumorigenichigh
Reproductive Effectivehigh
Irritanthigh
Nasty Functions
Shape Index0.5
Fragments1
Non HAtoms52
NonCHAtoms24
Electronegative Atoms24
Rotatable Bond20
Rings Closures4
Small Rings4
Aromatic Rings4
Aromatic Atoms24
Sp3Atoms16
Symmetricatoms33
Aromatic Nitrogens6
BasicNitrogens6
AcidicOxygens2
StereoCon

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