3-[2-[(E)-2-(2-phenyl-1H-indol-3-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid

Formula:C26H23N2O3S2 Mutagenic:none Tumorigenic:none Reproductive Effective:high 3-[2-[(E)-2-(2-phenyl-1H-indol-3-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid is a drug-like molecule.

MolName	3-[2-[(E)-2-(2-phenyl-1H-indol-3-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
MolecularFormula	C26H23N2O3S2
Smiles	OS(CCC[n+]1c(/C=C/c2c(-c3ccccc3)[nH]c3c2cccc3)sc2c1cccc2)(=O)=O
InChI	InChI=1S/C26H22N2O3S2/c29-33(30,31)18-8-17-28-23-13-6-7-14-24(23)32-25(28)16-15-21-20-11-4-5-12-22(20)27-26(21)19-9-2-1-3-10-19/h1-7,9-16H,8,17-18H2,(H,29,30,31)/p+1
InChIK	HACRXICLTXKWHB-UHFFFAOYSA-O
TotalMolweight	475.612
Molweight	475.612
MonoisotopicMass	475.115008
CLogP	0.1499
CLogS	-5.481
H Acceptors	5
H Donors	2
TotalSurfaceArea	347.5
Relative PSA	0.22673
PolarSurfaceArea	110.66
Druglikeness	-5.0146
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	tert. immonium
Shape Index	0.45455
Fragments	1
Non HAtoms	33
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	7
Rings Closures	5
Small Rings	5
Aromatic Rings	5
Aromatic Atoms	24
Sp3Atoms	5
Symmetricatoms	3
Aromatic Nitrogens	2
AcidicOxygens	1
StereoCon

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