Drug Information

Drug ID:  NPD430
Drug Name:  AMPA receptor modulator (memory/neurological disorders), Boehringer Ingelheim
Molecular Formula:  C10H9NO2S2
Canonical SMILES:  CN1Cc2cccc3c2c(S1(=O)=O)cs3
Standard InCHI:  InChI=1S/C10H9NO2S2/c1-11-5-7-3-2-4-8-10(7)9(6-14-8)15(11,12)13/h2-4,6H,5H2,1H3
Standard InCHIKey:  LXCZDBXPJLYJOF-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD430

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 0.6814 NPC148231
Remote Similarity 0.6696 NPC104070
Remote Similarity 0.6512 NPC181390
Remote Similarity 0.6387 NPC470926
Remote Similarity 0.6379 NPC258046
Remote Similarity 0.6216 NPC302129
Remote Similarity 0.6126 NPC98976
Remote Similarity 0.6098 NPC329430
Remote Similarity 0.6084 NPC328590
Remote Similarity 0.608 NPC120203
Remote Similarity 0.6071 NPC271642
Remote Similarity 0.6063 NPC239854
Remote Similarity 0.6038 NPC469897
Remote Similarity 0.6016 NPC322040
Remote Similarity 0.5983 NPC474088
Remote Similarity 0.5965 NPC12857
Remote Similarity 0.5935 NPC473661
Remote Similarity 0.5932 NPC169016
Remote Similarity 0.592 NPC317400
Remote Similarity 0.5893 NPC299134
Remote Similarity 0.5846 NPC469974
Remote Similarity 0.5804 NPC244738
Remote Similarity 0.5789 NPC35599
Remote Similarity 0.5776 NPC8981
Remote Similarity 0.576 NPC300455
Remote Similarity 0.5726 NPC195713
Remote Similarity 0.5705 NPC130655
Remote Similarity 0.5705 NPC313850
Remote Similarity 0.5676 NPC5324
Remote Similarity 0.5652 NPC139658
Remote Similarity 0.5645 NPC166487
Remote Similarity 0.5615 NPC11466
Remote Similarity 0.561 NPC474791
Remote Similarity 0.5608 NPC473417
Remote Similarity 0.5603 NPC98269
Remote Similarity 0.5603 NPC325662

Drug Structure

External Identifiers

TTD   DIB002303
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  239.01
ALogP  -0.232
MLogP  2.01
XLogP  1.343
HDA  3
HBD  0
Rotatable Bonds  1
TPSA  74
RO5 Violation  0