Compound Selection

ST078925

Formula: C22H18N2O2S2

MW: 406.53

MDL NUMBER: MFCD01416873

IUPAC: 4-[(3-cyano-4-(2-thienyl)-2-5,6,7,8-tetrahydroquinolylthio)methyl]benzoic acid

Smiles: c1(c(c(nc2c1CCCC2)SCc1ccc(cc1)C(O)=O)C#N)c1cccs1

ACCEPTORS: 2

DONORS: 1

ROTATION BONDS: 4

N+O: 4

Chiral Centers: 0

LogP: 6.44

LogS: -5.65

LIPINSKI: 3

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MyriaScreen II – diversity screening library from Sigma-Aldrich and TimTec
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Chemistry reagents, HPLC columns, natural compounds
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