3-[2-[(E)-2-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid

Formula:C23H20NO4F2S3 Mutagenic:low Tumorigenic:high Reproductive Effective:none 3-[2-[(E)-2-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid is not a drug-like molecule.

MolName	3-[2-[(E)-2-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
MolecularFormula	C23H20NO4F2S3
Smiles	OS(CCC[n+]1c(/C=C/c2ccc(-c(cc3)ccc3SC(F)F)o2)sc2c1cccc2)(=O)=O
InChI	InChI=1S/C23H19F2NO4S3/c24-23(25)31-18-10-6-16(7-11-18)20-12-8-17(30-20)9-13-22-26(14-3-15-33(27,28)29)19-4-1-2-5-21(19)32-22/h1-2,4-13,23H,3,14-15H2/p+1
InChIK	AKNIEPJVRCSWDQ-UHFFFAOYSA-O
TotalMolweight	508.609
Molweight	508.609
MonoisotopicMass	508.05225
CLogP	1.1941
CLogS	-6.107
H Acceptors	5
H Donors	1
TotalSurfaceArea	355.71
Relative PSA	0.27101
PolarSurfaceArea	133.31
Druglikeness	-8.4725
Mutagenic	low
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Nasty Functions	tert. immonium
Shape Index	0.57576
Fragments	1
Non HAtoms	33
NonCHAtoms	10
Electronegative Atoms	10
Rotatable Bond	9
Rings Closures	4
Small Rings	4
Aromatic Rings	4
Aromatic Atoms	20
Sp3Atoms	7
Symmetricatoms	4
Aromatic Nitrogens	1
AcidicOxygens	1
StereoCon

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