Drug Information

Drug ID:  NPD246
Drug Name:  Nifurtimox
Molecular Formula:  C10H13N3O5S
Canonical SMILES:  CC1CS(=O)(=O)CCN1/N=C/c1ccc(o1)N(=O)=O
Standard InCHI:  InChI=1S/C10H13N3O5S/c1-8-7-19(16,17)5-4-12(8)11-6-9-2-3-10(18-9)13(14)15/h2-3,6,8H,4-5,7H2,1H3/b11-6+
Standard InCHIKey:  ARFHIAQFJWUCFH-IZZDOVSWSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD246

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 0.6648 NPC320751
Remote Similarity 0.6178 NPC471648
Remote Similarity 0.6077 NPC471647
Remote Similarity 0.6077 NPC471646
Remote Similarity 0.6 NPC108847
Remote Similarity 0.5899 NPC307682
Remote Similarity 0.582 NPC471649
Remote Similarity 0.58 NPC288305
Remote Similarity 0.5779 NPC476236
Remote Similarity 0.5779 NPC472474
Remote Similarity 0.5779 NPC469964
Remote Similarity 0.5773 NPC471652
Remote Similarity 0.5756 NPC45389
Remote Similarity 0.5744 NPC471651
Remote Similarity 0.573 NPC297584
Remote Similarity 0.5674 NPC208022
Remote Similarity 0.5628 NPC176304
Remote Similarity 0.5628 NPC473245
Remote Similarity 0.5628 NPC70840

Drug Structure

External Identifiers

TTD   DIB001896; DIB002272
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  287.06
ALogP  0.0955
MLogP  1.57
XLogP  1.812
HDA  4
HBD  0
Rotatable Bonds  5
TPSA  114.4
RO5 Violation  0