Drug Information

Drug ID:  NPD9499
Drug Name:  
Molecular Formula:  C8H9ClN2O2S
Canonical SMILES:  CC1Nc2ccc(cc2S(=O)(=O)N1)Cl
Standard InCHI:  InChI=1S/C8H9ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-5,10-11H,1H3
Standard InCHIKey:  VZRNTCHTJRLTMU-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9499

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 0.8308 NPC321053
Intermediate Similarity 0.7252 NPC125416
Remote Similarity 0.685 NPC328877
Remote Similarity 0.675 NPC315403
Remote Similarity 0.6525 NPC134825
Remote Similarity 0.6423 NPC218710
Remote Similarity 0.6311 NPC43655
Remote Similarity 0.6281 NPC229477
Remote Similarity 0.626 NPC297532
Remote Similarity 0.6233 NPC469949
Remote Similarity 0.621 NPC107135
Remote Similarity 0.6165 NPC313362
Remote Similarity 0.6015 NPC474430
Remote Similarity 0.5946 NPC252794
Remote Similarity 0.594 NPC291610
Remote Similarity 0.5932 NPC35599
Remote Similarity 0.5867 NPC328590
Remote Similarity 0.5833 NPC317642
Remote Similarity 0.5828 NPC473417
Remote Similarity 0.5827 NPC240134
Remote Similarity 0.575 NPC320863
Remote Similarity 0.5749 NPC469897
Remote Similarity 0.5705 NPC325599
Remote Similarity 0.5704 NPC314141
Remote Similarity 0.5695 NPC145754
Remote Similarity 0.5683 NPC302790
Remote Similarity 0.5655 NPC31651
Remote Similarity 0.5649 NPC476687
Remote Similarity 0.5649 NPC476689
Remote Similarity 0.5649 NPC476685
Remote Similarity 0.563 NPC326792
Remote Similarity 0.5608 NPC475915

Drug Structure

External Identifiers

TTD   DIB000663
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   3688
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  232.01
ALogP  -0.1393
MLogP  1.68
XLogP  1.113
HDA  4
HBD  2
Rotatable Bonds  2
TPSA  66.58
RO5 Violation  0