COMPOUNDS FOR BIOLOGICAL SCREENING
AND LEAD OPTIMIZATION


Vitas-M Lab ID: STK367802
Chemical Name: 3-(2-{(1E,3Z)-2-methyl-3-[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2(3H)-ylidene]prop-1-en-1-yl}-5-phenyl-1,3-benzoxazol-3-ium-3-yl)propane-1-sulfonate
Smiles: C/C(=C\c1oc2c([n+]1CCCS(=O)(=O)[O-])cc(cc2)c1ccccc1)/C=c/1\sc2c(n1CCCS(=O)(=O)O)cc(cc2)C

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Saltdata: (C2H5)3N
Molecular Weight: 640.8
Empirical Formula: C31H32N2O7S3

Physical State: Dry powder
Available Amount: 237 mg

Lipinsky:
logP: 0
Rotatable bonds: 10
H-donors: 1
H-acceptors: 7
PSA: 173
Number of rings: 5

     

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