Drug Information

Drug ID:  NPD1042
Drug Name:  
Molecular Formula:  C13H16N2S
Canonical SMILES:  C[C@@H](c1cccc(c1C)C)c1cnc([nH]1)S
Standard InCHI:  InChI=1S/C13H16N2S/c1-8-5-4-6-11(9(8)2)10(3)12-7-14-13(16)15-12/h4-7,10H,1-3H3,(H2,14,15,16)/t10-/m0/s1
Standard InCHIKey:  WQXVKEDUCPMRRI-JTQLQIEISA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1042

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 0.8153 NPC282531
Intermediate Similarity 0.7914 NPC300238
Intermediate Similarity 0.744 NPC470204
Intermediate Similarity 0.7396 NPC470203
Intermediate Similarity 0.7317 NPC114209
Intermediate Similarity 0.7257 NPC317054
Intermediate Similarity 0.7135 NPC122141
Intermediate Similarity 0.7108 NPC179787
Intermediate Similarity 0.7108 NPC201380
Intermediate Similarity 0.7066 NPC321911
Intermediate Similarity 0.7053 NPC469308
Intermediate Similarity 0.7048 NPC143872
Intermediate Similarity 0.7048 NPC63545
Intermediate Similarity 0.7019 NPC216159
Intermediate Similarity 0.7006 NPC469811
Remote Similarity 0.6994 NPC73767
Remote Similarity 0.6975 NPC84911
Remote Similarity 0.6951 NPC469783
Remote Similarity 0.6951 NPC469761
Remote Similarity 0.6951 NPC469784
Remote Similarity 0.6951 NPC469768
Remote Similarity 0.6951 NPC469767
Remote Similarity 0.6951 NPC469779
Remote Similarity 0.6951 NPC469780
Remote Similarity 0.6914 NPC261195
Remote Similarity 0.6914 NPC29886
Remote Similarity 0.6914 NPC96102
Remote Similarity 0.6909 NPC469766
Remote Similarity 0.6905 NPC471957
Remote Similarity 0.689 NPC110126
Remote Similarity 0.6886 NPC204141
Remote Similarity 0.6882 NPC470823
Remote Similarity 0.6871 NPC105127
Remote Similarity 0.6868 NPC307191
Remote Similarity 0.6851 NPC265710
Remote Similarity 0.6842 NPC325903
Remote Similarity 0.6821 NPC236711
Remote Similarity 0.6821 NPC286427
Remote Similarity 0.6813 NPC16659
Remote Similarity 0.6796 NPC240088
Remote Similarity 0.6796 NPC473380
Remote Similarity 0.6786 NPC314372
Remote Similarity 0.6782 NPC56765
Remote Similarity 0.6782 NPC206819
Remote Similarity 0.6782 NPC41257
Remote Similarity 0.6782 NPC318065
Remote Similarity 0.678 NPC49217
Remote Similarity 0.6766 NPC190296
Remote Similarity 0.6766 NPC42483
Remote Similarity 0.6761 NPC90723
Remote Similarity 0.6747 NPC279081
Remote Similarity 0.6744 NPC200214
Remote Similarity 0.6734 NPC54981
Remote Similarity 0.6725 NPC53947
Remote Similarity 0.6705 NPC225018
Remote Similarity 0.6686 NPC470233
Remote Similarity 0.6686 NPC216713
Remote Similarity 0.6667 NPC82295
Remote Similarity 0.6667 NPC116555
Remote Similarity 0.6648 NPC215584
Remote Similarity 0.6648 NPC44773
Remote Similarity 0.6647 NPC230002
Remote Similarity 0.6628 NPC105818
Remote Similarity 0.6628 NPC24678
Remote Similarity 0.6609 NPC476219
Remote Similarity 0.6609 NPC476297
Remote Similarity 0.6608 NPC470111
Remote Similarity 0.6588 NPC159856
Remote Similarity 0.6583 NPC71238
Remote Similarity 0.6575 NPC82331
Remote Similarity 0.6573 NPC317105
Remote Similarity 0.6566 NPC125746
Remote Similarity 0.6559 NPC471609
Remote Similarity 0.6557 NPC474958
Remote Similarity 0.6557 NPC280852
Remote Similarity 0.6552 NPC259644
Remote Similarity 0.6552 NPC469786
Remote Similarity 0.6552 NPC25008
Remote Similarity 0.6552 NPC469760
Remote Similarity 0.6552 NPC73952
Remote Similarity 0.6552 NPC469763
Remote Similarity 0.6552 NPC469765
Remote Similarity 0.655 NPC288838
Remote Similarity 0.6548 NPC115611
Remote Similarity 0.6545 NPC198988
Remote Similarity 0.6536 NPC280864
Remote Similarity 0.6536 NPC274229
Remote Similarity 0.6536 NPC17751
Remote Similarity 0.6524 NPC108011
Remote Similarity 0.6519 NPC194411
Remote Similarity 0.6517 NPC113369
Remote Similarity 0.6514 NPC75540
Remote Similarity 0.6514 NPC211572
Remote Similarity 0.6514 NPC80597
Remote Similarity 0.6514 NPC70922
Remote Similarity 0.6514 NPC212376
Remote Similarity 0.6506 NPC325252
Remote Similarity 0.6506 NPC218268
Remote Similarity 0.6502 NPC282247
Remote Similarity 0.6494 NPC469975
Remote Similarity 0.6488 NPC238945
Remote Similarity 0.6457 NPC141926
Remote Similarity 0.6441 NPC216643
Remote Similarity 0.6432 NPC477119
Remote Similarity 0.6429 NPC97343
Remote Similarity 0.6429 NPC8590
Remote Similarity 0.6425 NPC253687
Remote Similarity 0.642 NPC34844
Remote Similarity 0.6413 NPC37423
Remote Similarity 0.6413 NPC275305
Remote Similarity 0.6408 NPC267811
Remote Similarity 0.6402 NPC475428
Remote Similarity 0.6402 NPC22079
Remote Similarity 0.6395 NPC285731
Remote Similarity 0.6391 NPC88097
Remote Similarity 0.6389 NPC247987
Remote Similarity 0.6384 NPC469785
Remote Similarity 0.6374 NPC201700
Remote Similarity 0.6373 NPC471603
Remote Similarity 0.6369 NPC150259
Remote Similarity 0.6364 NPC54537
Remote Similarity 0.6364 NPC475450
Remote Similarity 0.6364 NPC101165
Remote Similarity 0.6353 NPC59084
Remote Similarity 0.6348 NPC469762
Remote Similarity 0.6344 NPC68354
Remote Similarity 0.6343 NPC33421
Remote Similarity 0.6341 NPC473587
Remote Similarity 0.634 NPC474180
Remote Similarity 0.634 NPC188821
Remote Similarity 0.6335 NPC27740
Remote Similarity 0.6328 NPC120070
Remote Similarity 0.6319 NPC474561
Remote Similarity 0.6319 NPC49954
Remote Similarity 0.6319 NPC160105
Remote Similarity 0.6316 NPC473868
Remote Similarity 0.6316 NPC63157
Remote Similarity 0.6313 NPC135141
Remote Similarity 0.6313 NPC92796
Remote Similarity 0.631 NPC176199
Remote Similarity 0.631 NPC215795
Remote Similarity 0.6309 NPC155498
Remote Similarity 0.6308 NPC69843
Remote Similarity 0.6303 NPC282398
Remote Similarity 0.6298 NPC311276
Remote Similarity 0.6284 NPC111132
Remote Similarity 0.628 NPC473762
Remote Similarity 0.6265 NPC179365
Remote Similarity 0.6258 NPC75999
Remote Similarity 0.6257 NPC2949
Remote Similarity 0.625 NPC148592
Remote Similarity 0.6243 NPC282231
Remote Similarity 0.6243 NPC191415
Remote Similarity 0.6237 NPC280297
Remote Similarity 0.623 NPC477118
Remote Similarity 0.6229 NPC21605
Remote Similarity 0.6215 NPC323244
Remote Similarity 0.6212 NPC474389
Remote Similarity 0.6211 NPC41174
Remote Similarity 0.6209 NPC194640
Remote Similarity 0.6209 NPC40779
Remote Similarity 0.6207 NPC470440
Remote Similarity 0.6201 NPC51054
Remote Similarity 0.6198 NPC477120
Remote Similarity 0.6188 NPC279918
Remote Similarity 0.6188 NPC131718
Remote Similarity 0.6183 NPC314557
Remote Similarity 0.6183 NPC314603
Remote Similarity 0.6178 NPC284678
Remote Similarity 0.6171 NPC39092
Remote Similarity 0.6171 NPC316069
Remote Similarity 0.617 NPC151939
Remote Similarity 0.617 NPC248454
Remote Similarity 0.6168 NPC471322
Remote Similarity 0.6163 NPC284635
Remote Similarity 0.6159 NPC250361
Remote Similarity 0.6158 NPC40070
Remote Similarity 0.6149 NPC48564
Remote Similarity 0.6149 NPC265605
Remote Similarity 0.6149 NPC182570
Remote Similarity 0.6145 NPC477815
Remote Similarity 0.614 NPC169433
Remote Similarity 0.6138 NPC213468
Remote Similarity 0.6138 NPC11126
Remote Similarity 0.6136 NPC477134
Remote Similarity 0.6133 NPC477591
Remote Similarity 0.6133 NPC230869
Remote Similarity 0.6131 NPC473930
Remote Similarity 0.6126 NPC48938
Remote Similarity 0.6126 NPC102755
Remote Similarity 0.6122 NPC477167
Remote Similarity 0.6122 NPC473342
Remote Similarity 0.6122 NPC304187
Remote Similarity 0.6122 NPC477166
Remote Similarity 0.612 NPC478182
Remote Similarity 0.612 NPC478184
Remote Similarity 0.612 NPC149265
Remote Similarity 0.6117 NPC315715
Remote Similarity 0.6111 NPC156003
Remote Similarity 0.6108 NPC63751

Drug Structure

External Identifiers

TTD   DNCL001689
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   11287722
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  232.10
ALogP  1.508
MLogP  2.56
XLogP  5.019
HDA  2
HBD  1
Rotatable Bonds  6
TPSA  67.48
RO5 Violation  1