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3-[(2Z)-2-[(Z)-2-amino-3-[3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate

Formula:C23H24N3O6S4 Mutagenic:none Tumorigenic:none Reproductive Effective:none 3-[(2Z)-2-[(Z)-2-amino-3-[3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate is not a drug-like molecule.
MolName3-[(2Z)-2-[(Z)-2-amino-3-[3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
MolecularFormulaC23H24N3O6S4
SmilesN/C(/C=C1\Sc(cccc2)c2N1CCCS([O-])(=O)=O)=C\c1[n+](CCCS([O-])(=O)=O)c(cccc2)c2s1
InChIInChI=1S/C23H25N3O6S4/c24-17(15-22-25(11-5-13-35(27,28)29)18-7-1-3-9-20(18)33-22)16-23-26(12-6-14-36(30,31)32)19-8-2-4-10-21(19)34-23/h1-4,7-10,15-16,24H,5-6,11-14H2,(H2,27,28,29,30,31,32)/p-1
InChIKUUAZZQHFSVVUDU-UHFFFAOYSA-M
TotalMolweight566.723
Molweight566.723
MonoisotopicMass566.054792
CLogP-5.9708
CLogS-4.195
H Acceptors9
H Donors1
TotalSurfaceArea387.87
Relative PSA0.37422
PolarSurfaceArea217.84
Druglikeness-10.103
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionstert. immonium
Shape Index0.47222
Fragments1
Non HAtoms36
NonCHAtoms13
Electronegative Atoms13
Rotatable Bond10
Rings Closures4
Small Rings4
Aromatic Rings3
Aromatic Atoms15
Sp3Atoms13
Symmetricatoms2
Aromatic Nitrogens1
AcidicOxygens2
StereoCon

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