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

Formula:C21H22N2O6ClS4 Mutagenic:none Tumorigenic:none Reproductive Effective:none 3-[(2E)-5-chloro-2-[[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is not a drug-like molecule.

MolName	3-[(2E)-5-chloro-2-[[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
MolecularFormula	C21H22N2O6ClS4
Smiles	OS(CCCN1c(cc(cc2)Cl)c2S/C1=C/c1[n+](CCCS(O)(=O)=O)c(cccc2)c2s1)(=O)=O
InChI	InChI=1S/C21H21ClN2O6S4/c22-15-7-8-19-17(13-15)24(10-4-12-34(28,29)30)21(32-19)14-20-23(9-3-11-33(25,26)27)16-5-1-2-6-18(16)31-20/h1-2,5-8,13-14H,3-4,9-12H2,(H-,25,26,27,28,29,30)/p+1
InChIK	MVQNHRZJDIFIHN-UHFFFAOYSA-O
TotalMolweight	562.131
Molweight	562.131
MonoisotopicMass	561.00492
CLogP	-2.9617
CLogS	-4.612
H Acceptors	8
H Donors	2
TotalSurfaceArea	367.7
Relative PSA	0.3468
PolarSurfaceArea	186.16
Druglikeness	-5.315
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	polar activated DB; tert. immonium
Shape Index	0.44118
Fragments	1
Non HAtoms	34
NonCHAtoms	13
Electronegative Atoms	13
Rotatable Bond	9
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	15
Sp3Atoms	12
Symmetricatoms	2
Aromatic Nitrogens	1
AcidicOxygens	2
StereoCon

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

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