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 NRHCEUGPZSVYAM-UHFFFAOYSA-N
Smiles Clc1cccc(CN2C(=O)N(CC#N)c3cscc3S2(=O)=O)c1
InChI
InChI=1S/C14H10ClN3O3S2/c15-11-3-1-2-10(6-11)7-18-14(19)17(5-4-16)12-8-22-9-13(12)23(18,20)21/h1-3,6,8-9H,5,7H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H10ClN3O3S2
Molecular Weight 367.83
AlogP 2.32
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 3.0
Polar Surface Area 118.1
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 23.0
Assay Description Organism Bioactivity Reference
Antiviral activity against Human immunodeficiency virus 1 infected human MT4 cells assessed as inhibition of virus-induced cytopathic effect by MTT assay Human immunodeficiency virus 1 100.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL129949
PubChem 472018