Drug Information

Drug ID:  NPD8550
Drug Name:  Dimesna Sodium
Molecular Formula:  C4H10O6S4.2Na
Canonical SMILES:  [O-]S(=O)(=O)CCSSCCS(=O)(=O)[O-].[Na+].[Na+]
Standard InCHI:  InChI=1S/C4H10O6S4.2Na/c5-13(6,7)3-1-11-12-2-4-14(8,9)10;;/h1-4H2,(H,5,6,7)(H,8,9,10);;/q;2*+1/p-2
Standard InCHIKey:  KQYGMURBTJPBPQ-UHFFFAOYSA-L
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD8550

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
Intermediate Similarity 0.7083 NPC476548
Intermediate Similarity 0.7083 NPC326758
Remote Similarity 0.6667 NPC476549
Remote Similarity 0.6538 NPC476550
Remote Similarity 0.5862 NPC2088
Remote Similarity 0.5833 NPC239277
Remote Similarity 0.5667 NPC46648

Drug Structure

External Identifiers

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

Molecular Weight  279.92
ALogP  -1.211
MLogP  0.8
XLogP  -0.788
HDA  6
HBD  0
Rotatable Bonds  9
TPSA  181.76
RO5 Violation  0