3-[2-[(E)-2-phenylethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid

Formula:C18H18NO3S2 Mutagenic:none Tumorigenic:none Reproductive Effective:none 3-[2-[(E)-2-phenylethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid is a drug-like molecule.

MolName	3-[2-[(E)-2-phenylethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
MolecularFormula	C18H18NO3S2
Smiles	OS(CCC[n+]1c(/C=C/c2ccccc2)sc2c1cccc2)(=O)=O
InChI	InChI=1S/C18H17NO3S2/c20-24(21,22)14-6-13-19-16-9-4-5-10-17(16)23-18(19)12-11-15-7-2-1-3-8-15/h1-5,7-12H,6,13-14H2/p+1
InChIK	SGWJFRMAHLCKKC-UHFFFAOYSA-O
TotalMolweight	360.477
Molweight	360.477
MonoisotopicMass	360.072809
CLogP	-1.6397
CLogS	-3.178
H Acceptors	4
H Donors	1
TotalSurfaceArea	263.57
Relative PSA	0.24585
PolarSurfaceArea	94.87
Druglikeness	-8.6579
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	tert. immonium
Shape Index	0.54167
Fragments	1
Non HAtoms	24
NonCHAtoms	6
Electronegative Atoms	6
Rotatable Bond	6
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	15
Sp3Atoms	5
Symmetricatoms	3
Aromatic Nitrogens	1
AcidicOxygens	1
StereoCon

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