Drug Information

Drug ID:  NPD2298
Drug Name:  
Molecular Formula:  C17H12BrFO2S2
Canonical SMILES:  Fc1ccc(cc1)c1sc(cc1c1ccc(cc1)S(=O)(=O)C)Br
Standard InCHI:  InChI=1S/C17H12BrFO2S2/c1-23(20,21)14-8-4-11(5-9-14)15-10-16(18)22-17(15)12-2-6-13(19)7-3-12/h2-10H,1H3
Standard InCHIKey:  AJFTZWGGHJXZOB-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD2298

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 0.7573 NPC148231
Remote Similarity 0.6204 NPC195713
Remote Similarity 0.6176 NPC5324
Remote Similarity 0.6154 NPC212463
Remote Similarity 0.6111 NPC8981
Remote Similarity 0.5981 NPC302129
Remote Similarity 0.5922 NPC181786
Remote Similarity 0.5882 NPC36440
Remote Similarity 0.5865 NPC473206
Remote Similarity 0.5842 NPC22627
Remote Similarity 0.5842 NPC113670
Remote Similarity 0.5825 NPC267443
Remote Similarity 0.581 NPC105991
Remote Similarity 0.5752 NPC125549
Remote Similarity 0.5714 NPC246822
Remote Similarity 0.5714 NPC139416
Remote Similarity 0.5714 NPC213570
Remote Similarity 0.566 NPC251490
Remote Similarity 0.566 NPC263385
Remote Similarity 0.5644 NPC246588
Remote Similarity 0.5631 NPC291066
Remote Similarity 0.5616 NPC476309
Remote Similarity 0.5607 NPC1008
Remote Similarity 0.5607 NPC193578
Remote Similarity 0.5607 NPC87099
Remote Similarity 0.5607 NPC158028
Remote Similarity 0.5607 NPC135433
Remote Similarity 0.5607 NPC226999
Remote Similarity 0.5607 NPC280135
Remote Similarity 0.5607 NPC39799

Drug Structure

External Identifiers

TTD   DNC000581; DNC001576
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   3177
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  409.94
ALogP  1.4926
MLogP  2.67
XLogP  5.586
HDA  2
HBD  0
Rotatable Bonds  6
TPSA  70.76
RO5 Violation  1