Drug Information

Drug ID:  NPD8227
Drug Name:  
Molecular Formula:  C3H8O3S3
Canonical SMILES:  SCC(CS(=O)(=O)O)S
Standard InCHI:  InChI=1S/C3H8O3S3/c4-9(5,6)2-3(8)1-7/h3,7-8H,1-2H2,(H,4,5,6)
Standard InCHIKey:  JLVSRWOIZZXQAD-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD8227

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
Remote Similarity 0.68 NPC326758
Remote Similarity 0.68 NPC476548
Remote Similarity 0.64 NPC476549
Remote Similarity 0.6296 NPC476550
Remote Similarity 0.5938 NPC300059
Remote Similarity 0.5758 NPC202651
Remote Similarity 0.5667 NPC2088
Remote Similarity 0.5625 NPC322658

Drug Structure

External Identifiers

TTD   DIB004940
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   6321
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  187.96
ALogP  0.4533
MLogP  1.13
XLogP  0.316
HDA  3
HBD  1
Rotatable Bonds  6
TPSA  140.35
RO5 Violation  0