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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-sulfonatophenyl]ethenyl]benzenesulfonate

Formula:C28H34N12O10S2 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-sulfonatophenyl]ethenyl]benzenesulfonate 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-sulfonatophenyl]ethenyl]benzenesulfonate
MolecularFormulaC28H34N12O10S2
Smiles[O-]S(c1c(/C=C/c(ccc(Nc2nc(NCCO)nc(NCCO)n2)c2)c2S([O-])(=O)=O)ccc(Nc2nc(NCCO)nc(NCCO)n2)c1)(=O)=O
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-L
TotalMolweight762.784
Molweight762.784
MonoisotopicMass762.196228
CLogP-5.6992
CLogS-3.904
H Acceptors22
H Donors10
TotalSurfaceArea548.06
Relative PSA0.49757
PolarSurfaceArea361.6
Druglikeness-8.2868
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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