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5-[4-(4-sulfonatophenyl)triazol-2-yl]-2-[(E)-2-[2-sulfonato-4-[4-(4-sulfonatophenyl)triazol-2-yl]phenyl]ethenyl]benzenesulfonate

Formula:C30H18N6O12S4 Mutagenic:high Tumorigenic:high Reproductive Effective:low 5-[4-(4-sulfonatophenyl)triazol-2-yl]-2-[(E)-2-[2-sulfonato-4-[4-(4-sulfonatophenyl)triazol-2-yl]phenyl]ethenyl]benzenesulfonate is not a drug-like molecule.
MolName5-[4-(4-sulfonatophenyl)triazol-2-yl]-2-[(E)-2-[2-sulfonato-4-[4-(4-sulfonatophenyl)triazol-2-yl]phenyl]ethenyl]benzenesulfonate
MolecularFormulaC30H18N6O12S4
Smiles[O-]S(c(cc1)ccc1-c1nn(-c2cc(S([O-])(=O)=O)c(/C=C/c(ccc(-n(nc3)nc3-c(cc3)ccc3S([O-])(=O)=O)c3)c3S([O-])(=O)=O)cc2)nc1)(=O)=O
InChIInChI=1S/C30H22N6O12S4/c37-49(38,39)25-11-5-19(6-12-25)27-17-31-35(33-27)23-9-3-21(29(15-23)51(43,44)45)1-2-22-4-10-24(16-30(22)52(46,47)48)36-32-18-28(34-36)20-7-13-26(14-8-20)50(40,41)42/h1-18H,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)/p-4
InChIKAAWPIVRLSWKPJI-UHFFFAOYSA-J
TotalMolweight782.767
Molweight782.767
MonoisotopicMass781.986554
CLogP-8.0668
CLogS-0.782
H Acceptors18
TotalSurfaceArea516.44
Relative PSA0.44354
PolarSurfaceArea323.74
Druglikeness-7.4722
Mutagenichigh
Tumorigenichigh
Reproductive Effectivelow
Irritanthigh
Nasty Functions
Shape Index0.53846
Fragments1
Non HAtoms52
NonCHAtoms22
Electronegative Atoms22
Rotatable Bond10
Rings Closures6
Small Rings6
Aromatic Rings6
Aromatic Atoms34
Sp3Atoms8
Symmetricatoms30
Aromatic Nitrogens6
AcidicOxygens4
StereoCon

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