COMPOUNDS FOR BIOLOGICAL SCREENING
AND LEAD OPTIMIZATION


Vitas-M Lab ID: STK009110
Chemical Name: N-methyl-2,4,6-trinitro-N-{2-[(2,4,6-trinitrophenyl)sulfanyl]ethyl}aniline
Smiles: CN(c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])CCSc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]

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Molecular Weight: 513.36
Empirical Formula: C15H11N7O12S

Physical State: Dry powder
Available Amount: 306 mg

Lipinsky:
logP: 4.078
Rotatable bonds: 3
H-donors: 0
H-acceptors: 12
PSA: 303
Number of rings: 2

     

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