Drug Information

Drug ID:  NPD9578
Drug Name:  
Molecular Formula:  C9H12N2O4S
Canonical SMILES:  OC=N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C
Standard InCHI:  InChI=1S/C9H12N2O4S/c1-9(2)5(8(14)15)11-6(13)4(10-3-12)7(11)16-9/h3-5,7H,1-2H3,(H,10,12)(H,14,15)/t4-,5+,7-/m1/s1
Standard InCHIKey:  MDQGTDMBVJCTBN-JCGDXUMPSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9578

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 0.7692 NPC117829
Remote Similarity 0.6875 NPC144780
Remote Similarity 0.6023 NPC327272
Remote Similarity 0.6 NPC322274
Remote Similarity 0.5982 NPC288109
Remote Similarity 0.5909 NPC59249
Remote Similarity 0.5862 NPC214532
Remote Similarity 0.5862 NPC76297
Remote Similarity 0.5862 NPC196007
Remote Similarity 0.5859 NPC474576
Remote Similarity 0.5833 NPC287693
Remote Similarity 0.5806 NPC475542
Remote Similarity 0.58 NPC471098
Remote Similarity 0.58 NPC173763
Remote Similarity 0.58 NPC62263
Remote Similarity 0.5761 NPC312315
Remote Similarity 0.5761 NPC31756
Remote Similarity 0.5758 NPC474593
Remote Similarity 0.5758 NPC475801
Remote Similarity 0.573 NPC161774
Remote Similarity 0.573 NPC256312
Remote Similarity 0.573 NPC209156
Remote Similarity 0.573 NPC266888
Remote Similarity 0.5728 NPC473597
Remote Similarity 0.5714 NPC59867
Remote Similarity 0.5714 NPC473495
Remote Similarity 0.5699 NPC476117
Remote Similarity 0.5699 NPC476243
Remote Similarity 0.5699 NPC476156
Remote Similarity 0.5699 NPC476137
Remote Similarity 0.5647 NPC84182
Remote Similarity 0.5647 NPC128005
Remote Similarity 0.5638 NPC470783
Remote Similarity 0.5638 NPC476302
Remote Similarity 0.5636 NPC296143
Remote Similarity 0.561 NPC321419

Drug Structure

External Identifiers

TTD   DNC000761; DNC000760
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   9548591
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  244.05
ALogP  -0.0224
MLogP  1.68
XLogP  -0.522
HDA  6
HBD  2
Rotatable Bonds  6
TPSA  115.5
RO5 Violation  0