Drug Information

Drug ID:  NPD442
Drug Name:  RWJ-63556
Molecular Formula:  C11H10FNO3S2
Canonical SMILES:  Fc1ccc(cc1)Oc1ccc(s1)NS(=O)(=O)C
Standard InCHI:  InChI=1S/C11H10FNO3S2/c1-18(14,15)13-10-6-7-11(17-10)16-9-4-2-8(12)3-5-9/h2-7,13H,1H3
Standard InCHIKey:  BEIZIEZPGSIQGR-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD442

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 0.6643 NPC221877
Remote Similarity 0.6594 NPC226914
Remote Similarity 0.6454 NPC264782
Remote Similarity 0.5987 NPC315632
Remote Similarity 0.5987 NPC208022
Remote Similarity 0.5969 NPC125306
Remote Similarity 0.5942 NPC70201
Remote Similarity 0.5857 NPC472172
Remote Similarity 0.5849 NPC297584
Remote Similarity 0.5844 NPC470008
Remote Similarity 0.5804 NPC76327
Remote Similarity 0.5804 NPC186469
Remote Similarity 0.5802 NPC476475
Remote Similarity 0.5797 NPC313918
Remote Similarity 0.5786 NPC472171
Remote Similarity 0.5782 NPC26524
Remote Similarity 0.5775 NPC42383
Remote Similarity 0.5759 NPC473987
Remote Similarity 0.5745 NPC311660
Remote Similarity 0.5725 NPC23837
Remote Similarity 0.5704 NPC318429
Remote Similarity 0.5704 NPC256838
Remote Similarity 0.5703 NPC124576
Remote Similarity 0.5697 NPC476462
Remote Similarity 0.5676 NPC322735
Remote Similarity 0.5665 NPC315257
Remote Similarity 0.5664 NPC475269
Remote Similarity 0.5655 NPC97811
Remote Similarity 0.5644 NPC307682
Remote Similarity 0.5629 NPC260601
Remote Similarity 0.5616 NPC255721
Remote Similarity 0.5607 NPC320751
Remote Similarity 0.5607 NPC203424
Remote Similarity 0.5607 NPC206372
Remote Similarity 0.56 NPC222982

Drug Structure

External Identifiers

TTD   DIB016032
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  287.01
ALogP  0.082
MLogP  1.9
XLogP  2.92
HDA  3
HBD  1
Rotatable Bonds  6
TPSA  92.02
RO5 Violation  0