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

Formula:C25H25N2O6S4 Mutagenic:low Tumorigenic:low Reproductive Effective:none 3-[(2E)-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.

MolName	3-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
MolecularFormula	C25H25N2O6S4
Smiles	OS(CCCN1c(cccc2)c2S/C1=C/c1[n+](CCCS(O)(=O)=O)c(c2ccccc2cc2)c2s1)(=O)=O
InChI	InChI=1S/C25H24N2O6S4/c28-36(29,30)15-5-13-26-20-9-3-4-10-21(20)34-23(26)17-24-27(14-6-16-37(31,32)33)25-19-8-2-1-7-18(19)11-12-22(25)35-24/h1-4,7-12,17H,5-6,13-16H2,(H-,28,29,30,31,32,33)/p+1
InChIK	YDTLZANSZKVIOB-UHFFFAOYSA-O
TotalMolweight	577.746
Molweight	577.746
MonoisotopicMass	577.059543
CLogP	-2.3733
CLogS	-5.482
H Acceptors	8
H Donors	2
TotalSurfaceArea	386.88
Relative PSA	0.32961
PolarSurfaceArea	186.16
Druglikeness	-7.7617
Mutagenic	low
Tumorigenic	low
Reproductive Effective	none
Irritant	none
Nasty Functions	polar activated DB; tert. immonium
Shape Index	0.40541
Fragments	1
Non HAtoms	37
NonCHAtoms	12
Electronegative Atoms	12
Rotatable Bond	9
Rings Closures	5
Small Rings	5
Aromatic Rings	4
Aromatic Atoms	19
Sp3Atoms	12
Symmetricatoms	2
Aromatic Nitrogens	1
AcidicOxygens	2
StereoCon

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

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