Drug Information

Drug ID:  NPD8551
Drug Name:  Dimesna
Molecular Formula:  C4H10O6S4
Canonical SMILES:  OS(=O)(=O)CCSSCCS(=O)(=O)O
Standard InCHI:  InChI=1S/C4H10O6S4/c5-13(6,7)3-1-11-12-2-4-14(8,9)10/h1-4H2,(H,5,6,7)(H,8,9,10)
Standard InCHIKey:  BYUKOOOZTSTOOH-UHFFFAOYSA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD8551

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 0.6538 NPC326758
Remote Similarity 0.6538 NPC476548
Remote Similarity 0.6154 NPC476549
Remote Similarity 0.6071 NPC476550
Remote Similarity 0.5758 NPC300059

Drug Structure

External Identifiers

TTD  
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
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Drug Properties

Molecular Weight  281.94
ALogP  0.1446
MLogP  0.8
XLogP  -0.788
HDA  6
HBD  2
Rotatable Bonds  9
TPSA  176.1
RO5 Violation  0