4-[3-(2,4-DICHLORO-BENZOYL)-THIOUREIDO]-BENZENESULFONAMIDE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key ASZJDTFIBZKMPC-UHFFFAOYSA-N
Smiles NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1
InChI
InChI=1S/C14H11Cl2N3O3S2/c15-8-1-6-11(12(16)7-8)13(20)19-14(23)18-9-2-4-10(5-3-9)24(17,21)22/h1-7H,(H2,17,21,22)(H2,18,19,20,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H11Cl2N3O3S2
Molecular Weight 404.29
AlogP 3.8
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 141.76
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 24.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Canavalia ensiformis
- - - 1910 -

Cross References

Resources Reference
ChEMBL CHEMBL179559
PubChem 1014382
ZINC ZINC05581004
CONTENTS