Drug Information

Drug ID:  NPD9021
Drug Name:  Methiosulfonium
Molecular Formula:  C6H13NO2S
Canonical SMILES:  N[C@H](C(=O)O)CC[S+](C)C
Standard InCHI:  InChI=1S/C6H13NO2S/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/p+1/t5-/m0/s1
Standard InCHIKey:  YDBYJHTYSHBBAU-YFKPBYRVSA-O
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD9021

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 1.0 NPC193989
High Similarity 1.0 NPC170739
High Similarity 1.0 NPC152451
High Similarity 0.9556 NPC204364
High Similarity 0.9375 NPC317815
High Similarity 0.9333 NPC198196
High Similarity 0.9 NPC102815
High Similarity 0.8913 NPC49952
High Similarity 0.8913 NPC136476
High Similarity 0.8571 NPC114990
Intermediate Similarity 0.8222 NPC168375
Intermediate Similarity 0.8222 NPC326992
Intermediate Similarity 0.8222 NPC121517
Intermediate Similarity 0.82 NPC125736
Intermediate Similarity 0.8182 NPC321419
Intermediate Similarity 0.8125 NPC185755
Intermediate Similarity 0.8125 NPC213876
Intermediate Similarity 0.8077 NPC145235
Intermediate Similarity 0.8043 NPC317691
Intermediate Similarity 0.8043 NPC254482
Intermediate Similarity 0.8043 NPC110533
Intermediate Similarity 0.8043 NPC326808
Intermediate Similarity 0.7872 NPC167986
Intermediate Similarity 0.7872 NPC291186
Intermediate Similarity 0.7708 NPC126925
Intermediate Similarity 0.7708 NPC132307
Intermediate Similarity 0.7708 NPC325097
Intermediate Similarity 0.7636 NPC283786
Intermediate Similarity 0.7636 NPC82239
Intermediate Similarity 0.7551 NPC118459
Intermediate Similarity 0.7551 NPC327698
Intermediate Similarity 0.7551 NPC191136
Intermediate Similarity 0.7447 NPC66043
Intermediate Similarity 0.7447 NPC53449
Intermediate Similarity 0.74 NPC228932
Intermediate Similarity 0.7333 NPC272614
Intermediate Similarity 0.7333 NPC116709
Intermediate Similarity 0.7333 NPC21290
Intermediate Similarity 0.7255 NPC118187
Intermediate Similarity 0.72 NPC329263
Intermediate Similarity 0.717 NPC319175
Intermediate Similarity 0.7115 NPC318523
Intermediate Similarity 0.7059 NPC306238
Intermediate Similarity 0.7059 NPC248970
Intermediate Similarity 0.7 NPC198301
Remote Similarity 0.6981 NPC84636
Remote Similarity 0.6981 NPC62045
Remote Similarity 0.6981 NPC162620
Remote Similarity 0.6981 NPC174246
Remote Similarity 0.6981 NPC270805
Remote Similarity 0.6981 NPC245027
Remote Similarity 0.6981 NPC93888
Remote Similarity 0.6981 NPC226027
Remote Similarity 0.6981 NPC43204
Remote Similarity 0.6923 NPC136159
Remote Similarity 0.6863 NPC208793
Remote Similarity 0.6863 NPC285322
Remote Similarity 0.6852 NPC315977
Remote Similarity 0.6809 NPC63621
Remote Similarity 0.6792 NPC153370
Remote Similarity 0.6792 NPC140872
Remote Similarity 0.6792 NPC93081
Remote Similarity 0.6735 NPC237525
Remote Similarity 0.6735 NPC326212
Remote Similarity 0.6731 NPC309658
Remote Similarity 0.6731 NPC297220
Remote Similarity 0.6667 NPC324825
Remote Similarity 0.6667 NPC18188
Remote Similarity 0.6667 NPC14778
Remote Similarity 0.6667 NPC112890
Remote Similarity 0.6667 NPC328378
Remote Similarity 0.6667 NPC316231
Remote Similarity 0.6613 NPC289691
Remote Similarity 0.6596 NPC9294
Remote Similarity 0.6545 NPC273330
Remote Similarity 0.6545 NPC137958
Remote Similarity 0.6531 NPC329545
Remote Similarity 0.6508 NPC174304
Remote Similarity 0.6508 NPC325597
Remote Similarity 0.6491 NPC316889
Remote Similarity 0.6491 NPC321118
Remote Similarity 0.6379 NPC2801
Remote Similarity 0.6316 NPC197087
Remote Similarity 0.6316 NPC190184
Remote Similarity 0.6296 NPC181588
Remote Similarity 0.6275 NPC226265
Remote Similarity 0.6275 NPC219143
Remote Similarity 0.6271 NPC38463
Remote Similarity 0.6212 NPC319046
Remote Similarity 0.6207 NPC183845
Remote Similarity 0.6207 NPC60672
Remote Similarity 0.6207 NPC322091
Remote Similarity 0.6207 NPC279661
Remote Similarity 0.6167 NPC278209
Remote Similarity 0.6154 NPC276294
Remote Similarity 0.614 NPC155156
Remote Similarity 0.614 NPC200550
Remote Similarity 0.6119 NPC126779
Remote Similarity 0.6102 NPC327831
Remote Similarity 0.6087 NPC315897
Remote Similarity 0.6066 NPC176164
Remote Similarity 0.6066 NPC190385
Remote Similarity 0.6066 NPC189301
Remote Similarity 0.6038 NPC323974
Remote Similarity 0.6 NPC325985
Remote Similarity 0.5968 NPC321468
Remote Similarity 0.5968 NPC317143
Remote Similarity 0.5968 NPC254541
Remote Similarity 0.5968 NPC316826
Remote Similarity 0.5968 NPC327748
Remote Similarity 0.5957 NPC114517
Remote Similarity 0.5902 NPC318260
Remote Similarity 0.5902 NPC317147
Remote Similarity 0.5893 NPC327542
Remote Similarity 0.5893 NPC227850
Remote Similarity 0.5873 NPC329564
Remote Similarity 0.5873 NPC327170
Remote Similarity 0.5833 NPC322573
Remote Similarity 0.5806 NPC302003
Remote Similarity 0.5806 NPC245346
Remote Similarity 0.5806 NPC11433
Remote Similarity 0.5789 NPC286989
Remote Similarity 0.5778 NPC126681
Remote Similarity 0.5763 NPC329495
Remote Similarity 0.5714 NPC276928
Remote Similarity 0.5714 NPC316168
Remote Similarity 0.5714 NPC64250
Remote Similarity 0.5714 NPC101249
Remote Similarity 0.5714 NPC321536
Remote Similarity 0.5714 NPC320598
Remote Similarity 0.5714 NPC268927
Remote Similarity 0.5625 NPC143722
Remote Similarity 0.5625 NPC177191
Remote Similarity 0.5625 NPC68974

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  164.07
ALogP  -1.2186
MLogP  1.68
XLogP  -1.58
HDA  3
HBD  2
Rotatable Bonds  8
TPSA  63.32
RO5 Violation  0