Drug Information

Drug ID:  NPD8849
Drug Name:  
Molecular Formula:  C5H8F3NO2S
Canonical SMILES:  OC(=O)C(CCSC(F)(F)F)N
Standard InCHI:  InChI=1S/C5H8F3NO2S/c6-5(7,8)12-2-1-3(9)4(10)11/h3H,1-2,9H2,(H,10,11)
Standard InCHIKey:  YLJLTSVBCXYTQK-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD8849

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
High Similarity 0.898 NPC152451
High Similarity 0.898 NPC170739
High Similarity 0.898 NPC193989
High Similarity 0.8571 NPC204364
Intermediate Similarity 0.8462 NPC317815
Intermediate Similarity 0.8367 NPC49952
Intermediate Similarity 0.8367 NPC198196
Intermediate Similarity 0.8367 NPC136476
Intermediate Similarity 0.8148 NPC102815
Intermediate Similarity 0.8077 NPC114990
Intermediate Similarity 0.7736 NPC125736
Intermediate Similarity 0.7647 NPC185755
Intermediate Similarity 0.7647 NPC213876
Intermediate Similarity 0.7636 NPC145235
Intermediate Similarity 0.7551 NPC254482
Intermediate Similarity 0.7551 NPC110533
Intermediate Similarity 0.7551 NPC317691
Intermediate Similarity 0.7551 NPC326808
Intermediate Similarity 0.7458 NPC321419
Intermediate Similarity 0.7347 NPC168375
Intermediate Similarity 0.7347 NPC326992
Intermediate Similarity 0.7347 NPC121517
Intermediate Similarity 0.7241 NPC283786
Intermediate Similarity 0.7241 NPC82239
Intermediate Similarity 0.7059 NPC167986
Intermediate Similarity 0.7059 NPC291186
Remote Similarity 0.6981 NPC228932
Remote Similarity 0.6923 NPC325097
Remote Similarity 0.6923 NPC132307
Remote Similarity 0.6923 NPC126925
Remote Similarity 0.6852 NPC118187
Remote Similarity 0.6792 NPC191136
Remote Similarity 0.6792 NPC327698
Remote Similarity 0.6792 NPC118459
Remote Similarity 0.6792 NPC329263
Remote Similarity 0.6786 NPC319175
Remote Similarity 0.6727 NPC318523
Remote Similarity 0.6667 NPC66043
Remote Similarity 0.6667 NPC53449
Remote Similarity 0.6545 NPC136159
Remote Similarity 0.6531 NPC272614
Remote Similarity 0.6531 NPC21290
Remote Similarity 0.6531 NPC116709
Remote Similarity 0.6481 NPC285322
Remote Similarity 0.6481 NPC208793
Remote Similarity 0.6429 NPC153370
Remote Similarity 0.6429 NPC93081
Remote Similarity 0.6429 NPC140872
Remote Similarity 0.64 NPC63621
Remote Similarity 0.6364 NPC309658
Remote Similarity 0.6364 NPC248970
Remote Similarity 0.6364 NPC306238
Remote Similarity 0.6346 NPC326212
Remote Similarity 0.6346 NPC237525
Remote Similarity 0.6316 NPC316231
Remote Similarity 0.6316 NPC270805
Remote Similarity 0.6316 NPC62045
Remote Similarity 0.6316 NPC245027
Remote Similarity 0.6316 NPC226027
Remote Similarity 0.6316 NPC324825
Remote Similarity 0.6316 NPC162620
Remote Similarity 0.6316 NPC112890
Remote Similarity 0.6316 NPC174246
Remote Similarity 0.6316 NPC43204
Remote Similarity 0.6316 NPC84636
Remote Similarity 0.6316 NPC93888
Remote Similarity 0.6308 NPC289691
Remote Similarity 0.6296 NPC198301
Remote Similarity 0.6275 NPC18188
Remote Similarity 0.6212 NPC174304
Remote Similarity 0.6212 NPC325597
Remote Similarity 0.6207 NPC273330
Remote Similarity 0.6207 NPC315977
Remote Similarity 0.6207 NPC137958
Remote Similarity 0.6071 NPC297220
Remote Similarity 0.6034 NPC328378
Remote Similarity 0.6 NPC197087
Remote Similarity 0.6 NPC190184
Remote Similarity 0.5965 NPC181588
Remote Similarity 0.5942 NPC319046
Remote Similarity 0.5926 NPC226265
Remote Similarity 0.5926 NPC219143
Remote Similarity 0.5918 NPC14778
Remote Similarity 0.5902 NPC321118
Remote Similarity 0.5902 NPC316889
Remote Similarity 0.5902 NPC60672
Remote Similarity 0.5902 NPC183845
Remote Similarity 0.5902 NPC322091
Remote Similarity 0.5902 NPC279661
Remote Similarity 0.5882 NPC9294
Remote Similarity 0.5857 NPC126779
Remote Similarity 0.5849 NPC329545
Remote Similarity 0.5833 NPC155156
Remote Similarity 0.5833 NPC200550
Remote Similarity 0.5818 NPC276294
Remote Similarity 0.5806 NPC2801
Remote Similarity 0.5806 NPC327831
Remote Similarity 0.5714 NPC323974
Remote Similarity 0.5714 NPC325985
Remote Similarity 0.5714 NPC38463
Remote Similarity 0.5625 NPC278209
Remote Similarity 0.5616 NPC315897
Remote Similarity 0.56 NPC114517

Drug Structure

External Identifiers

TTD   DCL001007
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   251951
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  203.02
ALogP  1.406
MLogP  1.24
XLogP  -0.851
HDA  3
HBD  2
Rotatable Bonds  10
TPSA  88.62
RO5 Violation  0