Drug Information

Drug ID:  NPD9213
Drug Name:  
Molecular Formula:  C7H13NO3S2
Canonical SMILES:  SCC(C(=O)O)N=C(C(S)(C)C)O
Standard InCHI:  InChI=1S/C7H13NO3S2/c1-7(2,13)6(11)8-4(3-12)5(9)10/h4,12-13H,3H2,1-2H3,(H,8,11)(H,9,10)
Standard InCHIKey:  VUAFHZCUKUDDBC-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9213

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 0.9111 NPC248970
High Similarity 0.9111 NPC306238
Intermediate Similarity 0.8 NPC319175
Intermediate Similarity 0.7391 NPC327250
Intermediate Similarity 0.7368 NPC321419
Intermediate Similarity 0.72 NPC185755
Intermediate Similarity 0.72 NPC136476
Intermediate Similarity 0.72 NPC213876
Intermediate Similarity 0.72 NPC49952
Intermediate Similarity 0.72 NPC297220
Intermediate Similarity 0.7083 NPC326808
Intermediate Similarity 0.7083 NPC110533
Intermediate Similarity 0.7083 NPC254482
Intermediate Similarity 0.7083 NPC317691
Intermediate Similarity 0.7059 NPC204364
Remote Similarity 0.6792 NPC152451
Remote Similarity 0.6792 NPC328378
Remote Similarity 0.6792 NPC193989
Remote Similarity 0.6792 NPC170739
Remote Similarity 0.6721 NPC289691
Remote Similarity 0.6667 NPC191136
Remote Similarity 0.6667 NPC114990
Remote Similarity 0.6667 NPC125736
Remote Similarity 0.6613 NPC174304
Remote Similarity 0.6613 NPC325597
Remote Similarity 0.6607 NPC316889
Remote Similarity 0.6607 NPC321118
Remote Similarity 0.6604 NPC227850
Remote Similarity 0.6545 NPC322946
Remote Similarity 0.6538 NPC228932
Remote Similarity 0.6444 NPC260324
Remote Similarity 0.6429 NPC317815
Remote Similarity 0.6418 NPC315897
Remote Similarity 0.6226 NPC198196
Remote Similarity 0.6212 NPC126779
Remote Similarity 0.6207 NPC322573
Remote Similarity 0.6207 NPC102815
Remote Similarity 0.62 NPC326992
Remote Similarity 0.62 NPC168375
Remote Similarity 0.62 NPC121517
Remote Similarity 0.62 NPC53449
Remote Similarity 0.6154 NPC325097
Remote Similarity 0.6154 NPC198301
Remote Similarity 0.6154 NPC126925
Remote Similarity 0.6154 NPC132307
Remote Similarity 0.614 NPC329495
Remote Similarity 0.614 NPC189178
Remote Similarity 0.614 NPC263065
Remote Similarity 0.6111 NPC118187
Remote Similarity 0.6102 NPC38463
Remote Similarity 0.6071 NPC327239
Remote Similarity 0.6066 NPC321468
Remote Similarity 0.6066 NPC316826
Remote Similarity 0.6066 NPC317143
Remote Similarity 0.6066 NPC327748
Remote Similarity 0.6061 NPC319046
Remote Similarity 0.6042 NPC116709
Remote Similarity 0.6042 NPC272614
Remote Similarity 0.6042 NPC21290
Remote Similarity 0.6042 NPC9294
Remote Similarity 0.6034 NPC145235
Remote Similarity 0.6 NPC283786
Remote Similarity 0.6 NPC318523
Remote Similarity 0.6 NPC318260
Remote Similarity 0.6 NPC317147
Remote Similarity 0.6 NPC153370
Remote Similarity 0.6 NPC16947
Remote Similarity 0.5968 NPC329564
Remote Similarity 0.5968 NPC327170
Remote Similarity 0.5965 NPC19576
Remote Similarity 0.5965 NPC29950
Remote Similarity 0.5962 NPC167986
Remote Similarity 0.5962 NPC291186
Remote Similarity 0.5932 NPC327831
Remote Similarity 0.5918 NPC25237
Remote Similarity 0.5918 NPC69179
Remote Similarity 0.5833 NPC325985
Remote Similarity 0.5806 NPC473599
Remote Similarity 0.5806 NPC254541
Remote Similarity 0.5789 NPC319110
Remote Similarity 0.5789 NPC329181
Remote Similarity 0.5745 NPC14778
Remote Similarity 0.5741 NPC118459
Remote Similarity 0.5741 NPC327698
Remote Similarity 0.5738 NPC82239
Remote Similarity 0.5682 NPC320704
Remote Similarity 0.5645 NPC176164
Remote Similarity 0.5645 NPC189301
Remote Similarity 0.5625 NPC477644
Remote Similarity 0.5614 NPC62045
Remote Similarity 0.5614 NPC43204
Remote Similarity 0.5614 NPC226027
Remote Similarity 0.5614 NPC245027
Remote Similarity 0.5614 NPC162620
Remote Similarity 0.5614 NPC174246
Remote Similarity 0.5614 NPC84636
Remote Similarity 0.56 NPC63621

Drug Structure

External Identifiers

TTD   DNAP001515
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   2459
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  223.03
ALogP  1.1492
MLogP  1.57
XLogP  0.685
HDA  4
HBD  2
Rotatable Bonds  10
TPSA  147.49
RO5 Violation  0