Drug Information

Drug ID:  NPD717
Drug Name:  Enoximone
Molecular Formula:  C12H12N2O2S
Canonical SMILES:  CSc1ccc(cc1)C(=O)c1[nH]c(nc1C)O
Standard InCHI:  InChI=1S/C12H12N2O2S/c1-7-10(14-12(16)13-7)11(15)8-3-5-9(17-2)6-4-8/h3-6H,1-2H3,(H2,13,14,16)
Standard InCHIKey:  ZJKNESGOIKRXQY-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD717

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 0.7234 NPC476341
Remote Similarity 0.6946 NPC116555
Remote Similarity 0.6772 NPC151635
Remote Similarity 0.6704 NPC282531
Remote Similarity 0.6682 NPC267811
Remote Similarity 0.6667 NPC314557
Remote Similarity 0.6597 NPC315715
Remote Similarity 0.6579 NPC252572
Remote Similarity 0.6489 NPC115232
Remote Similarity 0.6464 NPC114209
Remote Similarity 0.6462 NPC191415
Remote Similarity 0.6425 NPC42483
Remote Similarity 0.6408 NPC469308
Remote Similarity 0.64 NPC324091
Remote Similarity 0.6348 NPC477420
Remote Similarity 0.6348 NPC477418
Remote Similarity 0.6327 NPC88110
Remote Similarity 0.6302 NPC471943
Remote Similarity 0.6295 NPC267078
Remote Similarity 0.6295 NPC935
Remote Similarity 0.6267 NPC474357
Remote Similarity 0.625 NPC470323
Remote Similarity 0.6244 NPC79356
Remote Similarity 0.6244 NPC102592
Remote Similarity 0.6239 NPC48317
Remote Similarity 0.6211 NPC214106
Remote Similarity 0.619 NPC300238
Remote Similarity 0.6181 NPC102755
Remote Similarity 0.618 NPC216159
Remote Similarity 0.6169 NPC17273
Remote Similarity 0.6169 NPC135601
Remote Similarity 0.6169 NPC141612
Remote Similarity 0.615 NPC21429
Remote Similarity 0.6147 NPC238945
Remote Similarity 0.6146 NPC326422
Remote Similarity 0.6146 NPC71132
Remote Similarity 0.6119 NPC133003
Remote Similarity 0.6075 NPC71238
Remote Similarity 0.607 NPC285923
Remote Similarity 0.6061 NPC284775
Remote Similarity 0.6038 NPC317701
Remote Similarity 0.602 NPC117027
Remote Similarity 0.6009 NPC282247
Remote Similarity 0.6009 NPC132539
Remote Similarity 0.6 NPC237414
Remote Similarity 0.6 NPC73994
Remote Similarity 0.5991 NPC54981
Remote Similarity 0.599 NPC477003
Remote Similarity 0.599 NPC470680
Remote Similarity 0.599 NPC100104
Remote Similarity 0.5981 NPC141454
Remote Similarity 0.5979 NPC233380
Remote Similarity 0.5978 NPC470822
Remote Similarity 0.5975 NPC63109
Remote Similarity 0.5951 NPC473666
Remote Similarity 0.595 NPC74619
Remote Similarity 0.5938 NPC474492
Remote Similarity 0.5934 NPC207554
Remote Similarity 0.5924 NPC114033
Remote Similarity 0.5924 NPC101130
Remote Similarity 0.5924 NPC129412
Remote Similarity 0.5924 NPC58268
Remote Similarity 0.5902 NPC23476
Remote Similarity 0.5902 NPC477415
Remote Similarity 0.5902 NPC474259
Remote Similarity 0.59 NPC240088
Remote Similarity 0.59 NPC473380
Remote Similarity 0.5888 NPC165599
Remote Similarity 0.5885 NPC202812
Remote Similarity 0.5882 NPC322064
Remote Similarity 0.5873 NPC471655
Remote Similarity 0.5871 NPC265710
Remote Similarity 0.5842 NPC16659
Remote Similarity 0.5833 NPC471191
Remote Similarity 0.5833 NPC323244
Remote Similarity 0.5824 NPC292434
Remote Similarity 0.5824 NPC167200
Remote Similarity 0.5824 NPC64661
Remote Similarity 0.5824 NPC98156
Remote Similarity 0.5824 NPC138596
Remote Similarity 0.5824 NPC14448
Remote Similarity 0.5824 NPC200397
Remote Similarity 0.5824 NPC195704
Remote Similarity 0.5821 NPC83774
Remote Similarity 0.5818 NPC471193
Remote Similarity 0.5818 NPC471194
Remote Similarity 0.5817 NPC476460
Remote Similarity 0.5816 NPC42372
Remote Similarity 0.5816 NPC2414
Remote Similarity 0.5813 NPC184932
Remote Similarity 0.5813 NPC472861
Remote Similarity 0.5812 NPC295021
Remote Similarity 0.5812 NPC251391
Remote Similarity 0.5806 NPC243850
Remote Similarity 0.5803 NPC76982
Remote Similarity 0.5801 NPC328924
Remote Similarity 0.58 NPC293216
Remote Similarity 0.58 NPC469529
Remote Similarity 0.5797 NPC221873
Remote Similarity 0.5796 NPC41982
Remote Similarity 0.5794 NPC54537
Remote Similarity 0.5794 NPC471944
Remote Similarity 0.5785 NPC27041
Remote Similarity 0.5782 NPC472293
Remote Similarity 0.5773 NPC474791
Remote Similarity 0.5769 NPC154339
Remote Similarity 0.5764 NPC61011
Remote Similarity 0.5762 NPC267343
Remote Similarity 0.5759 NPC469975
Remote Similarity 0.5755 NPC167710
Remote Similarity 0.5747 NPC473218
Remote Similarity 0.5747 NPC470702
Remote Similarity 0.5747 NPC6865
Remote Similarity 0.5747 NPC153980
Remote Similarity 0.574 NPC62995
Remote Similarity 0.574 NPC147983
Remote Similarity 0.574 NPC177996
Remote Similarity 0.5737 NPC123906
Remote Similarity 0.5735 NPC294693
Remote Similarity 0.5735 NPC280638
Remote Similarity 0.5734 NPC244741
Remote Similarity 0.573 NPC209389
Remote Similarity 0.5722 NPC136002
Remote Similarity 0.5721 NPC470703
Remote Similarity 0.5721 NPC255909
Remote Similarity 0.5721 NPC317054
Remote Similarity 0.5714 NPC67551
Remote Similarity 0.5714 NPC472292
Remote Similarity 0.5708 NPC266249
Remote Similarity 0.5701 NPC72956
Remote Similarity 0.5701 NPC477417
Remote Similarity 0.5701 NPC472296
Remote Similarity 0.5701 NPC81535
Remote Similarity 0.5701 NPC472297
Remote Similarity 0.5701 NPC477419
Remote Similarity 0.57 NPC476527
Remote Similarity 0.57 NPC262338
Remote Similarity 0.57 NPC6982
Remote Similarity 0.5699 NPC169308
Remote Similarity 0.5699 NPC59839
Remote Similarity 0.5699 NPC286529
Remote Similarity 0.5699 NPC209281
Remote Similarity 0.5699 NPC97230
Remote Similarity 0.5699 NPC244087
Remote Similarity 0.5699 NPC12831
Remote Similarity 0.5699 NPC48171
Remote Similarity 0.5699 NPC205604
Remote Similarity 0.5699 NPC129753
Remote Similarity 0.5699 NPC209362
Remote Similarity 0.5699 NPC3698
Remote Similarity 0.5699 NPC77582
Remote Similarity 0.5699 NPC74928
Remote Similarity 0.5699 NPC302717
Remote Similarity 0.5694 NPC106757
Remote Similarity 0.5694 NPC268966
Remote Similarity 0.5687 NPC225622
Remote Similarity 0.5687 NPC477414
Remote Similarity 0.5687 NPC81802
Remote Similarity 0.5687 NPC247735
Remote Similarity 0.5687 NPC472210
Remote Similarity 0.5687 NPC269886
Remote Similarity 0.5687 NPC472295
Remote Similarity 0.5687 NPC304203
Remote Similarity 0.5687 NPC221726
Remote Similarity 0.5686 NPC477042
Remote Similarity 0.5685 NPC274981
Remote Similarity 0.5685 NPC271797
Remote Similarity 0.5685 NPC21174
Remote Similarity 0.5685 NPC9729
Remote Similarity 0.5684 NPC237649
Remote Similarity 0.5684 NPC100726
Remote Similarity 0.5684 NPC300596
Remote Similarity 0.5681 NPC272483
Remote Similarity 0.568 NPC46895
Remote Similarity 0.5678 NPC70949
Remote Similarity 0.5677 NPC70406
Remote Similarity 0.5677 NPC470679
Remote Similarity 0.5677 NPC217021
Remote Similarity 0.5671 NPC156003
Remote Similarity 0.5669 NPC77101
Remote Similarity 0.5661 NPC467188
Remote Similarity 0.5661 NPC51854
Remote Similarity 0.5659 NPC470677
Remote Similarity 0.5656 NPC123839
Remote Similarity 0.5654 NPC248782
Remote Similarity 0.565 NPC89508
Remote Similarity 0.5648 NPC98864
Remote Similarity 0.5647 NPC69843
Remote Similarity 0.5646 NPC103119
Remote Similarity 0.5644 NPC37268
Remote Similarity 0.5642 NPC88115
Remote Similarity 0.5642 NPC472259
Remote Similarity 0.5641 NPC299594
Remote Similarity 0.564 NPC47190
Remote Similarity 0.5639 NPC323969
Remote Similarity 0.5637 NPC219336
Remote Similarity 0.5635 NPC242116
Remote Similarity 0.5633 NPC229893
Remote Similarity 0.5631 NPC243058
Remote Similarity 0.5631 NPC470205

Drug Structure

External Identifiers

TTD   DAP000611
DrugBank   DB04880
ChEMBL   CHEMBL249856
IUPHAR/BPS   9063
PharmaGKB   PA164768794
KEGG Drug   D04004
PubChem CID   53708
ChEBI   135010
CAS Number  77671-31-9

Drug Properties

Molecular Weight  248.06
ALogP  -0.0121
MLogP  2.23
XLogP  2.29
HDA  3
HBD  2
Rotatable Bonds  6
TPSA  91.28
RO5 Violation  0