COMPOUNDS FOR BIOLOGICAL SCREENING
AND LEAD OPTIMIZATION


Vitas-M Lab ID: STL412482
Chemical Name: N,N-diethylethanaminium3-[(2Z)-2-{(2E)-2-methyl-3-[3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-en-1-ylidene}-1,3-benzothiazol-3(2H)-yl]propane-1-sulfonate
Smiles: C/C(=C\c1sc2c([n+]1CCCS(=O)(=O)[O-])cccc2)/C=c/1\sc2c(n1CCCS(=O)(=O)[O-])cccc2.CC[NH+](CC)CC

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Molecular Weight: 667.94
Empirical Formula: C30H41N3O6S4

Physical State: Dry powder
Available Amount: 300 mg

Lipinsky:
logP: 0
Rotatable bonds: 11
H-donors: 1
H-acceptors: 6
PSA: 196
Number of rings: 4

     

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