Drug Information

Drug ID:  NPD1084
Drug Name:  
Molecular Formula:  C13H18N2O5S
Canonical SMILES:  O=N(=O)c1ccc(c(c1)OC1CCCCC1)NS(=O)(=O)C
Standard InCHI:  InChI=1S/C13H18N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h7-9,11,14H,2-6H2,1H3
Standard InCHIKey:  KTDZCOWXCWUPEO-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1084

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 0.75 NPC226914
Intermediate Similarity 0.7135 NPC473432
Remote Similarity 0.6913 NPC315632
Remote Similarity 0.6853 NPC322735
Remote Similarity 0.6774 NPC208022
Remote Similarity 0.6702 NPC111492
Remote Similarity 0.669 NPC329190
Remote Similarity 0.6645 NPC473987
Remote Similarity 0.6624 NPC297584
Remote Similarity 0.6605 NPC168750
Remote Similarity 0.6507 NPC264782
Remote Similarity 0.6467 NPC321869
Remote Similarity 0.646 NPC476475
Remote Similarity 0.6454 NPC256838
Remote Similarity 0.6442 NPC476462
Remote Similarity 0.6429 NPC40209
Remote Similarity 0.6386 NPC473769
Remote Similarity 0.6364 NPC260601
Remote Similarity 0.6348 NPC73280
Remote Similarity 0.6319 NPC44836
Remote Similarity 0.6301 NPC9336
Remote Similarity 0.6301 NPC329358
Remote Similarity 0.6279 NPC112766
Remote Similarity 0.6268 NPC311660
Remote Similarity 0.623 NPC118776
Remote Similarity 0.6182 NPC314113
Remote Similarity 0.6149 NPC70549
Remote Similarity 0.6131 NPC473874
Remote Similarity 0.6122 NPC255721
Remote Similarity 0.6099 NPC290069
Remote Similarity 0.608 NPC231862
Remote Similarity 0.607 NPC471532
Remote Similarity 0.6066 NPC220560
Remote Similarity 0.6064 NPC469830
Remote Similarity 0.6034 NPC314861
Remote Similarity 0.6032 NPC110741
Remote Similarity 0.6 NPC1527
Remote Similarity 0.6 NPC473008
Remote Similarity 0.5989 NPC306366
Remote Similarity 0.5986 NPC313918
Remote Similarity 0.5976 NPC317872
Remote Similarity 0.5968 NPC288305
Remote Similarity 0.596 NPC26524
Remote Similarity 0.5955 NPC57105
Remote Similarity 0.5944 NPC127362
Remote Similarity 0.5909 NPC315257
Remote Similarity 0.5904 NPC469829
Remote Similarity 0.5903 NPC70201
Remote Similarity 0.5902 NPC225381
Remote Similarity 0.589 NPC313466
Remote Similarity 0.5889 NPC204179
Remote Similarity 0.5876 NPC243626
Remote Similarity 0.5876 NPC230313
Remote Similarity 0.5874 NPC471531
Remote Similarity 0.5867 NPC95977
Remote Similarity 0.5852 NPC203424
Remote Similarity 0.5852 NPC206372
Remote Similarity 0.585 NPC473422
Remote Similarity 0.5847 NPC310894
Remote Similarity 0.5829 NPC219383
Remote Similarity 0.5828 NPC314473
Remote Similarity 0.5819 NPC10730
Remote Similarity 0.5819 NPC10875
Remote Similarity 0.5813 NPC471561
Remote Similarity 0.5789 NPC473007
Remote Similarity 0.5775 NPC316161
Remote Similarity 0.5774 NPC469828
Remote Similarity 0.5772 NPC76327
Remote Similarity 0.5758 NPC471953
Remote Similarity 0.5753 NPC168153
Remote Similarity 0.575 NPC328267
Remote Similarity 0.5728 NPC477827
Remote Similarity 0.5728 NPC477826
Remote Similarity 0.5724 NPC21890
Remote Similarity 0.5722 NPC285635
Remote Similarity 0.5722 NPC19023
Remote Similarity 0.5707 NPC313886
Remote Similarity 0.5706 NPC189724
Remote Similarity 0.5706 NPC83289
Remote Similarity 0.5706 NPC212850
Remote Similarity 0.5705 NPC323948
Remote Similarity 0.5694 NPC477828
Remote Similarity 0.5693 NPC125306
Remote Similarity 0.5692 NPC473004
Remote Similarity 0.5686 NPC308392
Remote Similarity 0.5684 NPC469831
Remote Similarity 0.5674 NPC320751
Remote Similarity 0.5673 NPC123761
Remote Similarity 0.5667 NPC301163
Remote Similarity 0.5665 NPC471736
Remote Similarity 0.5661 NPC70092
Remote Similarity 0.5659 NPC477825
Remote Similarity 0.5657 NPC314948
Remote Similarity 0.5647 NPC36434
Remote Similarity 0.5638 NPC42383
Remote Similarity 0.5629 NPC97811
Remote Similarity 0.5628 NPC299582
Remote Similarity 0.5622 NPC214368
Remote Similarity 0.5622 NPC470586
Remote Similarity 0.5621 NPC307682
Remote Similarity 0.5617 NPC325013
Remote Similarity 0.5614 NPC298821
Remote Similarity 0.5606 NPC470023
Remote Similarity 0.5604 NPC72291

Drug Structure

External Identifiers

TTD   DNC001045
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   4553
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  314.09
ALogP  -1.8186
MLogP  2.01
XLogP  3.021
HDA  3
HBD  1
Rotatable Bonds  7
TPSA  106.92
RO5 Violation  0