5-[4-(4-sulfophenyl)triazol-2-yl]-2-[(E)-2-[2-sulfo-4-[4-(4-sulfophenyl)triazol-2-yl]phenyl]ethenyl]benzenesulfonic acid

Formula:C30H22N6O12S4 Mutagenic:high Tumorigenic:high Reproductive Effective:low 5-[4-(4-sulfophenyl)triazol-2-yl]-2-[(E)-2-[2-sulfo-4-[4-(4-sulfophenyl)triazol-2-yl]phenyl]ethenyl]benzenesulfonic acid is not a drug-like molecule.

MolName	5-[4-(4-sulfophenyl)triazol-2-yl]-2-[(E)-2-[2-sulfo-4-[4-(4-sulfophenyl)triazol-2-yl]phenyl]ethenyl]benzenesulfonic acid
MolecularFormula	C30H22N6O12S4
Smiles	OS(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
InChI	InChI=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)
InChIK	AAWPIVRLSWKPJI-UHFFFAOYSA-N
TotalMolweight	786.799
Molweight	786.799
MonoisotopicMass	786.017854
CLogP	-3.0764
CLogS	-0.782
H Acceptors	18
H Donors	4
TotalSurfaceArea	511.72
Relative PSA	0.4384
PolarSurfaceArea	312.42
Druglikeness	1.2221
Mutagenic	high
Tumorigenic	high
Reproductive Effective	low
Irritant	high
Nasty Functions
Shape Index	0.53846
Fragments	1
Non HAtoms	52
NonCHAtoms	22
Electronegative Atoms	22
Rotatable Bond	10
Rings Closures	6
Small Rings	6
Aromatic Rings	6
Aromatic Atoms	34
Sp3Atoms	8
Symmetricatoms	30
Aromatic Nitrogens	6
AcidicOxygens	4
StereoCon

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1 - 5-[4-(4-sulfophenyl)triazol-2-yl]-2-[(E)-2-[2-sulfo-4-[4-(4-sulfophenyl)triazol-2-yl]phenyl]ethenyl]benzenesulfonic acid | 2 - 5-[4-(4-sulfophenyl)triazol-2-yl]-2-[(E)-2-[2-sulfo-4-[4-(4-sulfophenyl)triazol-2-yl]phenyl]ethenyl]benzenesulfonic acid

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