H-8   

GtoPdb Ligand ID: 2348

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 79.47
Molecular weight 265.09
XLogP 0.5
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CNCCNS(=O)(=O)c1cccc2c1ccnc2
Isomeric SMILES CNCCNS(=O)(=O)c1cccc2c1ccnc2
InChI InChI=1S/C12H15N3O2S/c1-13-7-8-15-18(16,17)12-4-2-3-10-9-14-6-5-11(10)12/h2-6,9,13,15H,7-8H2,1H3
InChI Key PJWUXKNZVMEPPH-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
N-(2-methylaminoethyl)isoquinoline-5-sulfonamide
Database Links
BindingDB Ligand 15210
CAS Registry No. 84478-11-5
ChEBI CHEBI:43561
ChEMBL Ligand CHEMBL148333
DrugBank Ligand DB07997
GtoPdb PubChem SID 135650343
PubChem CID 3540
RCSB PDB Ligand IQS
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