Drug Information

Drug ID:  NPD913
Drug Name:  
Molecular Formula:  C12H6Cl4S
Canonical SMILES:  Clc1ccc(cc1)Sc1cc(Cl)c(cc1Cl)Cl
Standard InCHI:  InChI=1S/C12H6Cl4S/c13-7-1-3-8(4-2-7)17-12-6-10(15)9(14)5-11(12)16/h1-6H
Standard InCHIKey:  QUWSDLYBOVGOCW-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD913

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 0.7778 NPC125549
Intermediate Similarity 0.7033 NPC67863
Remote Similarity 0.6905 NPC22627
Remote Similarity 0.6867 NPC134584
Remote Similarity 0.6627 NPC119076
Remote Similarity 0.6627 NPC18259
Remote Similarity 0.6265 NPC320749
Remote Similarity 0.5806 NPC5324

Drug Structure

External Identifiers

TTD   DIB016550
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   16685
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  321.89
ALogP  3.5678
MLogP  2.23
XLogP  5.399
HDA  0
HBD  0
Rotatable Bonds  6
TPSA  25.3
RO5 Violation  1