Drug Information

Drug ID:  NPD183
Drug Name:  Stepronin
Molecular Formula:  C10H11NO4S2
Canonical SMILES:  OC(=O)CN=C(C(SC(=O)c1cccs1)C)O
Standard InCHI:  InChI=1S/C10H11NO4S2/c1-6(9(14)11-5-8(12)13)17-10(15)7-3-2-4-16-7/h2-4,6H,5H2,1H3,(H,11,14)(H,12,13)
Standard InCHIKey:  JNYSEDHQJCOWQU-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; DrugBank

  Structural Similarity Between NPASS Natural Products and NPD183

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 0.7456 NPC190955
Intermediate Similarity 0.7333 NPC166487
Intermediate Similarity 0.7327 NPC307163
Intermediate Similarity 0.7157 NPC471895
Intermediate Similarity 0.713 NPC300455
Intermediate Similarity 0.7 NPC175376
Remote Similarity 0.6923 NPC470794
Remote Similarity 0.6697 NPC470797
Remote Similarity 0.6635 NPC471376
Remote Similarity 0.6579 NPC120203
Remote Similarity 0.6552 NPC24122
Remote Similarity 0.6466 NPC11466
Remote Similarity 0.619 NPC299367
Remote Similarity 0.6139 NPC105991
Remote Similarity 0.6055 NPC472169
Remote Similarity 0.5922 NPC470796
Remote Similarity 0.5809 NPC475082
Remote Similarity 0.5789 NPC325441
Remote Similarity 0.5739 NPC2751
Remote Similarity 0.5702 NPC12730
Remote Similarity 0.569 NPC258627
Remote Similarity 0.5688 NPC8981
Remote Similarity 0.5636 NPC195713

Drug Structure

External Identifiers

TTD   DIB010013
DrugBank   DB01423
ChEMBL   CHEMBL2107531
IUPHAR/BPS  
PharmaGKB   PA164748630
KEGG Drug  
PubChem CID  
ChEBI   135129
CAS Number  72324-18-6

Drug Properties

Molecular Weight  273.01
ALogP  0.4287
MLogP  1.79
XLogP  0.791
HDA  5
HBD  2
Rotatable Bonds  9
TPSA  140.5
RO5 Violation  0