Drug Information

Drug ID:  NPD1083
Drug Name:  
Molecular Formula:  C13H18N2O4S
Canonical SMILES:  CC/C=C(c1csc(n1)N=C(OC(C)(C)C)O)/C(=O)O
Standard InCHI:  InChI=1S/C13H18N2O4S/c1-5-6-8(10(16)17)9-7-20-11(14-9)15-12(18)19-13(2,3)4/h6-7H,5H2,1-4H3,(H,16,17)(H,14,15,18)/b8-6+
Standard InCHIKey:  XIXNSLABECPEMI-SOFGYWHQSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1083

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 0.6582 NPC119481
Remote Similarity 0.6552 NPC475568
Remote Similarity 0.6531 NPC475604
Remote Similarity 0.6519 NPC473398
Remote Similarity 0.6402 NPC315252
Remote Similarity 0.6392 NPC319751
Remote Similarity 0.6329 NPC190329
Remote Similarity 0.6289 NPC474069
Remote Similarity 0.6273 NPC474064
Remote Similarity 0.6273 NPC474103
Remote Similarity 0.6273 NPC82436
Remote Similarity 0.6273 NPC474068
Remote Similarity 0.6258 NPC154873
Remote Similarity 0.6235 NPC474079
Remote Similarity 0.6235 NPC474080
Remote Similarity 0.6235 NPC475683
Remote Similarity 0.6235 NPC157194
Remote Similarity 0.6235 NPC474102
Remote Similarity 0.6235 NPC21449
Remote Similarity 0.6234 NPC474070
Remote Similarity 0.622 NPC268063
Remote Similarity 0.622 NPC224609
Remote Similarity 0.6196 NPC474094
Remote Similarity 0.6196 NPC185665
Remote Similarity 0.6196 NPC475737
Remote Similarity 0.6159 NPC252616
Remote Similarity 0.6159 NPC32583
Remote Similarity 0.6159 NPC109498
Remote Similarity 0.6159 NPC61667
Remote Similarity 0.6159 NPC163147
Remote Similarity 0.6159 NPC45576
Remote Similarity 0.6159 NPC474090
Remote Similarity 0.6108 NPC474538
Remote Similarity 0.6108 NPC127775
Remote Similarity 0.6098 NPC474067
Remote Similarity 0.6061 NPC206724
Remote Similarity 0.6061 NPC14101
Remote Similarity 0.6061 NPC474515
Remote Similarity 0.6048 NPC21126
Remote Similarity 0.6047 NPC97078
Remote Similarity 0.6047 NPC101980
Remote Similarity 0.6047 NPC470146
Remote Similarity 0.6012 NPC52587
Remote Similarity 0.5988 NPC212214
Remote Similarity 0.5941 NPC312887
Remote Similarity 0.5893 NPC202591
Remote Similarity 0.5882 NPC231110
Remote Similarity 0.5802 NPC469801
Remote Similarity 0.5747 NPC473886
Remote Similarity 0.5615 NPC329961
Remote Similarity 0.5615 NPC122427

Drug Structure

External Identifiers

TTD   DIB012922
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   10266700
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  298.10
ALogP  1.8891
MLogP  2.12
XLogP  3.29
HDA  6
HBD  2
Rotatable Bonds  12
TPSA  120.25
RO5 Violation  0