Drug Information

Drug ID:  NPD902
Drug Name:  
Molecular Formula:  C12H23N2O4S2
Canonical SMILES:  CCOC(=O)[C@@H]([N-]CCN[C@H](C(=O)OCC)C[S-])C[S-]
Standard InCHI:  InChI=1S/C12H23N2O4S2/c1-3-17-11(15)9(7-19)13-5-6-14-10(8-20)12(16)18-4-2/h9-10,13,19-20H,3-8H2,1-2H3/q-1/p-2/t9-,10-/m0/s1
Standard InCHIKey:  KUYNCLUYHKUCGH-UWVGGRQHSA-L
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD902

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
Intermediate Similarity 0.7143 NPC191136
Remote Similarity 0.6833 NPC125736
Remote Similarity 0.6724 NPC213876
Remote Similarity 0.6724 NPC185755
Remote Similarity 0.6462 NPC283786
Remote Similarity 0.6379 NPC198301
Remote Similarity 0.629 NPC114990
Remote Similarity 0.6176 NPC321419
Remote Similarity 0.6167 NPC198196
Remote Similarity 0.6066 NPC181588
Remote Similarity 0.6066 NPC204364
Remote Similarity 0.5942 NPC177191
Remote Similarity 0.5902 NPC136476
Remote Similarity 0.5902 NPC228932
Remote Similarity 0.5902 NPC49952
Remote Similarity 0.5873 NPC170739
Remote Similarity 0.5873 NPC152451
Remote Similarity 0.5873 NPC193989
Remote Similarity 0.5781 NPC319175
Remote Similarity 0.5763 NPC254482
Remote Similarity 0.5763 NPC110533
Remote Similarity 0.5763 NPC326808
Remote Similarity 0.5763 NPC317691
Remote Similarity 0.5714 NPC1591
Remote Similarity 0.5672 NPC102815
Remote Similarity 0.5625 NPC17244
Remote Similarity 0.5616 NPC325597
Remote Similarity 0.5616 NPC174304
Remote Similarity 0.5614 NPC216443
Remote Similarity 0.5606 NPC317815
Remote Similarity 0.56 NPC10716

Drug Structure

External Identifiers

TTD   DIB010379
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  321.09
ALogP  -0.165
MLogP  1.9
XLogP  0.218
HDA  6
HBD  1
Rotatable Bonds  17
TPSA  64.63
RO5 Violation  1