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Compound InformationSONAR Target prediction
Name:

Methiothepin maleate

Unique Identifier:Prest739
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:C24H28N2O4S2
Molecular Weight:444.4 g/mol
X log p:15.562  (online calculus)
Lipinksi Failures1
TPSA57.08
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:2
Rotatable Bond Count:2
Canonical Smiles:CSc1ccc2Sc3ccccc3CC(N3CCN(C)CC3)c2c1.OC(=O)C=CC(O)=O

Found: 3 nonactive as graph: single | with analogs 1 2 3 Next >> 
Species: 9606
Condition: TMPPre001
Replicates: 2
Raw OD Value: r im 2039.0000±0
Normalized OD Score: sc h 0.9951±0
Z-Score: -0.1093±0
p-Value: 0.912936
Z-Factor: -7.27507
Fitness Defect: 0.0911
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Prestwick
Plate Number and Position:5|F6
Drug Concentration:50.00 nM
OD Absorbance:0 nm
Robot Temperature:23.80 Celcius
Date:2006-10-10 YYYY-MM-DD
Plate CH Control (+):967.5±954.39230
Plate DMSO Control (-):2031±542.13094
Plate Z-Factor:-4.5046
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DBLink | Rows returned: 3
5358812
6445413
6510954

internal high similarity DBLink | Rows returned: 0

active | Cluster 5447 | Additional Members: 4 | Rows returned: 3
LOPAC 00294 0.301587301587302
LOPAC 00521 0
SPE01503637 0

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