Drug Information

Drug ID:  NPD912
Drug Name:  
Molecular Formula:  C12H6Cl4OS
Canonical SMILES:  Clc1ccc(cc1)S(=O)c1cc(Cl)c(cc1Cl)Cl
Standard InCHI:  InChI=1S/C12H6Cl4OS/c13-7-1-3-8(4-2-7)18(17)12-6-10(15)9(14)5-11(12)16/h1-6H
Standard InCHIKey:  IEPUYXNXNXZXRP-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD912

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 0.8222 NPC125549
Intermediate Similarity 0.7473 NPC67863
Remote Similarity 0.6591 NPC22627
Remote Similarity 0.6552 NPC134584
Remote Similarity 0.6322 NPC18259
Remote Similarity 0.6322 NPC119076
Remote Similarity 0.5977 NPC320749

Drug Structure

External Identifiers

TTD   DIB012758
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   198155
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  337.89
ALogP  2.456
MLogP  2.12
XLogP  3.37
HDA  1
HBD  0
Rotatable Bonds  6
TPSA  36.28
RO5 Violation  0