3-[(2E)-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate

Formula:C25H23N2O6S4 Mutagenic:low Tumorigenic:low Reproductive Effective:none 3-[(2E)-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate is not a drug-like molecule.

MolName	3-[(2E)-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
MolecularFormula	C25H23N2O6S4
Smiles	[O-]S(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-M
TotalMolweight	575.73
Molweight	575.73
MonoisotopicMass	575.043893
CLogP	-4.8685
CLogS	-5.482
H Acceptors	8
TotalSurfaceArea	389.24
Relative PSA	0.33368
PolarSurfaceArea	191.82
Druglikeness	-11
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-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate | 2 - 3-[(2E)-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate

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