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3-[(2E)-2-[(E)-3-[1-(3-sulfopropyl)thieno[3,2-e][1,3]benzothiazol-1-ium-2-yl]prop-2-enylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid

Formula:C29H27N2O6S5 Mutagenic:high Tumorigenic:high Reproductive Effective:none 3-[(2E)-2-[(E)-3-[1-(3-sulfopropyl)thieno[3,2-e][1,3]benzothiazol-1-ium-2-yl]prop-2-enylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid is not a drug-like molecule.
MolName3-[(2E)-2-[(E)-3-[1-(3-sulfopropyl)thieno[3,2-e][1,3]benzothiazol-1-ium-2-yl]prop-2-enylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid
MolecularFormulaC29H27N2O6S5
SmilesOS(CCCN1c(c2ccccc2cc2)c2S/C1=C/C=C/c1[n+](CCCS(O)(=O)=O)c(c2c(cc3)scc2)c3s1)(=O)=O
InChIInChI=1S/C29H26N2O6S5/c32-41(33,34)18-4-15-30-26(39-24-11-10-20-6-1-2-7-21(20)28(24)30)8-3-9-27-31(16-5-19-42(35,36)37)29-22-14-17-38-23(22)12-13-25(29)40-27/h1-3,6-14,17H,4-5,15-16,18-19H2,(H-,32,33,34,35,36,37)/p+1
InChIKPKZDVOWGHPECRO-UHFFFAOYSA-O
TotalMolweight659.871
Molweight659.871
MonoisotopicMass659.047263
CLogP-0.8777
CLogS-7.033
H Acceptors8
H Donors2
TotalSurfaceArea443.92
Relative PSA0.33312
PolarSurfaceArea214.4
Druglikeness-8.2201
Mutagenichigh
Tumorigenichigh
Reproductive Effectivenone
Irritantnone
Nasty Functionstert. immonium
Shape Index0.40476
Fragments1
Non HAtoms42
NonCHAtoms13
Electronegative Atoms13
Rotatable Bond10
Rings Closures6
Small Rings6
Aromatic Rings5
Aromatic Atoms22
Sp3Atoms12
Symmetricatoms2
Aromatic Nitrogens1
AcidicOxygens2
StereoCon

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