Drug Information

Drug ID:  NPD965
Drug Name:  Nimesulide
Molecular Formula:  C13H12N2O5S
Canonical SMILES:  O=N(=O)c1ccc(c(c1)Oc1ccccc1)NS(=O)(=O)C
Standard InCHI:  InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3
Standard InCHIKey:  HYWYRSMBCFDLJT-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD965

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 0.7537 NPC226914
Intermediate Similarity 0.716 NPC473432
Remote Similarity 0.6908 NPC208022
Remote Similarity 0.6824 NPC315632
Remote Similarity 0.6811 NPC111492
Remote Similarity 0.6761 NPC322735
Remote Similarity 0.6753 NPC297584
Remote Similarity 0.6599 NPC321869
Remote Similarity 0.6597 NPC329190
Remote Similarity 0.6594 NPC256838
Remote Similarity 0.6582 NPC476475
Remote Similarity 0.6558 NPC473987
Remote Similarity 0.6528 NPC264782
Remote Similarity 0.6522 NPC168750
Remote Similarity 0.646 NPC476462
Remote Similarity 0.6454 NPC44836
Remote Similarity 0.6434 NPC9336
Remote Similarity 0.6434 NPC329358
Remote Similarity 0.6403 NPC311660
Remote Similarity 0.638 NPC260601
Remote Similarity 0.6364 NPC73280
Remote Similarity 0.6347 NPC40209
Remote Similarity 0.6303 NPC473769
Remote Similarity 0.625 NPC255721
Remote Similarity 0.6154 NPC118776
Remote Similarity 0.6102 NPC1527
Remote Similarity 0.6098 NPC314113
Remote Similarity 0.6092 NPC306366
Remote Similarity 0.6087 NPC317872
Remote Similarity 0.608 NPC471532
Remote Similarity 0.6066 NPC288305
Remote Similarity 0.6048 NPC473874
Remote Similarity 0.6028 NPC70201
Remote Similarity 0.6012 NPC112766
Remote Similarity 0.6 NPC231862
Remote Similarity 0.5989 NPC469830
Remote Similarity 0.5957 NPC110741
Remote Similarity 0.594 NPC125306
Remote Similarity 0.5899 NPC204179
Remote Similarity 0.589 NPC76327
Remote Similarity 0.5886 NPC70549
Remote Similarity 0.5882 NPC471531
Remote Similarity 0.5879 NPC469828
Remote Similarity 0.5876 NPC57105
Remote Similarity 0.5866 NPC314861
Remote Similarity 0.5866 NPC127362
Remote Similarity 0.5859 NPC473422
Remote Similarity 0.5847 NPC290069
Remote Similarity 0.5838 NPC219383
Remote Similarity 0.5829 NPC315257
Remote Similarity 0.5829 NPC469829
Remote Similarity 0.5821 NPC471561
Remote Similarity 0.5819 NPC285635
Remote Similarity 0.5815 NPC220560
Remote Similarity 0.5802 NPC313466
Remote Similarity 0.5775 NPC313918
Remote Similarity 0.5771 NPC206372
Remote Similarity 0.5771 NPC203424
Remote Similarity 0.5762 NPC26524
Remote Similarity 0.5759 NPC473008
Remote Similarity 0.5743 NPC477825
Remote Similarity 0.5739 NPC10875
Remote Similarity 0.5739 NPC10730
Remote Similarity 0.5733 NPC21890
Remote Similarity 0.5722 NPC299582
Remote Similarity 0.5714 NPC323948
Remote Similarity 0.5707 NPC95898
Remote Similarity 0.5707 NPC470586
Remote Similarity 0.5692 NPC470023
Remote Similarity 0.569 NPC322283
Remote Similarity 0.5686 NPC222982
Remote Similarity 0.5683 NPC258773
Remote Similarity 0.5682 NPC320751
Remote Similarity 0.5676 NPC8467
Remote Similarity 0.5669 NPC318357
Remote Similarity 0.5667 NPC95977
Remote Similarity 0.5663 NPC122542
Remote Similarity 0.5663 NPC470021
Remote Similarity 0.5659 NPC477827
Remote Similarity 0.5659 NPC477826
Remote Similarity 0.5655 NPC47986
Remote Similarity 0.5652 NPC225381
Remote Similarity 0.5646 NPC42383
Remote Similarity 0.5645 NPC315631
Remote Similarity 0.5641 NPC230313
Remote Similarity 0.5641 NPC243626
Remote Similarity 0.5638 NPC97811
Remote Similarity 0.5632 NPC313886
Remote Similarity 0.5615 NPC316161
Remote Similarity 0.5612 NPC108847
Remote Similarity 0.5611 NPC177404
Remote Similarity 0.5608 NPC469831
Remote Similarity 0.5605 NPC41801

Drug Structure

External Identifiers

TTD   DNC003303; DCL000518; DPR000079
DrugBank   DB04743
ChEMBL   CHEMBL56367
IUPHAR/BPS   7401
PharmaGKB   PA137179528
KEGG Drug   D01049
PubChem CID   4495
ChEBI   44445
CAS Number  51803-78-2

Drug Properties

Molecular Weight  308.05
ALogP  -0.3282
MLogP  2.01
XLogP  3.736
HDA  3
HBD  1
Rotatable Bonds  7
TPSA  106.92
RO5 Violation  0