guanidinoethane sulfonic acid   Click here for help

GtoPdb Ligand ID: 5492

Synonyms: γ-guanidino sulphonic acid
PDB Ligand
Compound class: Synthetic organic
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 4
Topological polar surface area 124.65
Molecular weight 167.04
XLogP -1.29
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES NC(=N)NCCS(=O)(=O)O
Isomeric SMILES NC(=N)NCCS(=O)(=O)O
InChI InChI=1S/C3H9N3O3S/c4-3(5)6-1-2-10(7,8)9/h1-2H2,(H4,4,5,6)(H,7,8,9)
InChI Key JKLRIMRKZBSSED-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-(diaminomethylideneazaniumyl)ethanesulfonate
Synonyms Click here for help
γ-guanidino sulphonic acid
Database Links Click here for help
CAS Registry No. 543-18-0 (source: Scifinder)
ChEMBL Ligand CHEMBL21832
GtoPdb PubChem SID 178102139
PubChem CID 68340
RCSB PDB Ligand 3S5
Search Google for chemical match using the InChIKey JKLRIMRKZBSSED-UHFFFAOYSA-N
Search Google for chemicals with the same backbone JKLRIMRKZBSSED
Search UniChem for chemical match using the InChIKey JKLRIMRKZBSSED-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone JKLRIMRKZBSSED