PROTHIOCONAZOLE

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Molecule Category Free-form
UNII 27B9FV58IY
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 MNHVNIJQQRJYDH-UHFFFAOYSA-N
Smiles OC(CN1N=CNC1=S)(Cc2ccccc2Cl)C3(Cl)CC3
InChI
InChI=1S/C14H15Cl2N3OS/c15-11-4-2-1-3-10(11)7-14(20,13(16)5-6-13)8-19-12(21)17-9-18-19/h1-4,9,20H,5-8H2,(H,17,18,21)

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H15Cl2N3OS
Molecular Weight 344.26
AlogP 3.28
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 79.95
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 21.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Fusarium graminearum
32000-32000 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2251446
FDA SRS 27B9FV58IY
CONTENTS