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3-[2-[(E,3E)-2-amino-3-[3-(3-aminooxysulfonylpropyl)-1,3-benzothiazol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid

Formula:C23H27N4O6S4 Mutagenic:low Tumorigenic:none Reproductive Effective:none 3-[2-[(E,3E)-2-amino-3-[3-(3-aminooxysulfonylpropyl)-1,3-benzothiazol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid is not a drug-like molecule.
MolName3-[2-[(E,3E)-2-amino-3-[3-(3-aminooxysulfonylpropyl)-1,3-benzothiazol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
MolecularFormulaC23H27N4O6S4
SmilesN/C(/C=C1/Sc(cccc2)c2N1CCCS(ON)(=O)=O)=C/c1[n+](CCCS(O)(=O)=O)c(cccc2)c2s1
InChIInChI=1S/C23H26N4O6S4/c24-17(15-22-26(11-5-13-36(28,29)30)18-7-1-3-9-20(18)34-22)16-23-27(12-6-14-37(31,32)33-25)19-8-2-4-10-21(19)35-23/h1-4,7-10,15-16,24H,5-6,11-14,25H2,(H,28,29,30)/p+1
InChIKGIBGJVNSRIUDAG-UHFFFAOYSA-O
TotalMolweight583.753
Molweight583.753
MonoisotopicMass583.081341
CLogP-1.9821
CLogS-5.078
H Acceptors10
H Donors3
TotalSurfaceArea397.68
Relative PSA0.38966
PolarSurfaceArea227.2
Druglikeness-5.6185
Mutageniclow
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionstert. immonium
Shape Index0.48649
Fragments1
Non HAtoms37
NonCHAtoms14
Electronegative Atoms14
Rotatable Bond11
Rings Closures4
Small Rings4
Aromatic Rings3
Aromatic Atoms15
Sp3Atoms14
Symmetricatoms2
Aromatic Nitrogens1
AcidicOxygens1
StereoCon

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