UR-PG146   Click here for help

GtoPdb Ligand ID: 1200

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 10
Topological polar surface area 150.14
Molecular weight 335.15
XLogP -0.14
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(NC(=NCCCc1cnc[nH]1)N)CSCc1nc[nH]c1C
Isomeric SMILES O=C(NC(=NCCCc1cnc[nH]1)N)CSCc1nc[nH]c1C
InChI InChI=1S/C14H21N7OS/c1-10-12(20-9-18-10)6-23-7-13(22)21-14(15)17-4-2-3-11-5-16-8-19-11/h5,8-9H,2-4,6-7H2,1H3,(H,16,19)(H,18,20)(H3,15,17,21,22)
InChI Key ZOBGKPFWPWGQOI-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-{N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl}-2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}acetamide
Database Links Click here for help
ChEMBL Ligand CHEMBL513056
GtoPdb PubChem SID 135651300
PubChem CID 25149519
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