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3-[(2E)-5-chloro-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

Formula:C25H24N2O6ClS4 Mutagenic:low Tumorigenic:low Reproductive Effective:none 3-[(2E)-5-chloro-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is not a drug-like molecule.
MolName3-[(2E)-5-chloro-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
MolecularFormulaC25H24N2O6ClS4
SmilesOS(CCCN1c(cc(cc2)Cl)c2S/C1=C/c1[n+](CCCS(O)(=O)=O)c(c2ccccc2cc2)c2s1)(=O)=O
InChIInChI=1S/C25H23ClN2O6S4/c26-18-8-10-21-20(15-18)27(11-3-13-37(29,30)31)23(35-21)16-24-28(12-4-14-38(32,33)34)25-19-6-2-1-5-17(19)7-9-22(25)36-24/h1-2,5-10,15-16H,3-4,11-14H2,(H-,29,30,31,32,33,34)/p+1
InChIKNDNIDDRDSSLLQB-UHFFFAOYSA-O
TotalMolweight612.191
Molweight612.191
MonoisotopicMass611.02057
CLogP-1.7673
CLogS-6.218
H Acceptors8
H Donors2
TotalSurfaceArea402.3
Relative PSA0.31698
PolarSurfaceArea186.16
Druglikeness-7.385
Mutageniclow
Tumorigeniclow
Reproductive Effectivenone
Irritantnone
Nasty Functionspolar activated DB; tert. immonium
Shape Index0.39474
Fragments1
Non HAtoms38
NonCHAtoms13
Electronegative Atoms13
Rotatable Bond9
Rings Closures5
Small Rings5
Aromatic Rings4
Aromatic Atoms19
Sp3Atoms12
Symmetricatoms2
Aromatic Nitrogens1
AcidicOxygens2
StereoCon

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