Drug Information

Drug ID:  NPD754
Drug Name:  
Molecular Formula:  C12H14N2O3S2
Canonical SMILES:  CCCCOC(=O)CS(=O)c1nc2c(s1)nccc2
Standard InCHI:  InChI=1S/C12H14N2O3S2/c1-2-3-7-17-10(15)8-19(16)12-14-9-5-4-6-13-11(9)18-12/h4-6H,2-3,7-8H2,1H3
Standard InCHIKey:  BUXNKFNNJJTLOS-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD754

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 0.7188 NPC287895
Remote Similarity 0.6961 NPC91895
Remote Similarity 0.69 NPC475024
Remote Similarity 0.6894 NPC273714
Remote Similarity 0.6882 NPC88121
Remote Similarity 0.679 NPC69277
Remote Similarity 0.6754 NPC74382
Remote Similarity 0.6754 NPC206251
Remote Similarity 0.675 NPC214827
Remote Similarity 0.675 NPC314930
Remote Similarity 0.6748 NPC151779
Remote Similarity 0.6708 NPC56856
Remote Similarity 0.6702 NPC164228
Remote Similarity 0.6684 NPC134079
Remote Similarity 0.6667 NPC14101
Remote Similarity 0.6667 NPC285731
Remote Similarity 0.6667 NPC473901
Remote Similarity 0.665 NPC182507
Remote Similarity 0.6649 NPC49051
Remote Similarity 0.6646 NPC135488
Remote Similarity 0.6632 NPC224327
Remote Similarity 0.6612 NPC473886
Remote Similarity 0.6583 NPC313421
Remote Similarity 0.6573 NPC470823
Remote Similarity 0.6546 NPC188104
Remote Similarity 0.6522 NPC11863
Remote Similarity 0.6497 NPC470111
Remote Similarity 0.6491 NPC328029
Remote Similarity 0.6484 NPC293487
Remote Similarity 0.648 NPC216713
Remote Similarity 0.6476 NPC173344
Remote Similarity 0.6467 NPC478182
Remote Similarity 0.6453 NPC143325
Remote Similarity 0.6445 NPC149014
Remote Similarity 0.6404 NPC201380
Remote Similarity 0.6404 NPC179787
Remote Similarity 0.6387 NPC12649
Remote Similarity 0.6387 NPC231655
Remote Similarity 0.6385 NPC77022
Remote Similarity 0.6378 NPC478184
Remote Similarity 0.6369 NPC321911
Remote Similarity 0.6355 NPC216221
Remote Similarity 0.6348 NPC63545
Remote Similarity 0.6346 NPC147810
Remote Similarity 0.633 NPC32534
Remote Similarity 0.6324 NPC478185
Remote Similarity 0.6318 NPC272483
Remote Similarity 0.6313 NPC469811
Remote Similarity 0.6313 NPC471957
Remote Similarity 0.631 NPC478183
Remote Similarity 0.631 NPC56233
Remote Similarity 0.6298 NPC472260
Remote Similarity 0.6289 NPC163055
Remote Similarity 0.6276 NPC62749
Remote Similarity 0.6275 NPC469308
Remote Similarity 0.6271 NPC320863
Remote Similarity 0.627 NPC25899
Remote Similarity 0.6269 NPC24864
Remote Similarity 0.6264 NPC472288
Remote Similarity 0.6264 NPC161108
Remote Similarity 0.6264 NPC200214
Remote Similarity 0.6263 NPC314557
Remote Similarity 0.625 NPC248454
Remote Similarity 0.625 NPC236711
Remote Similarity 0.6243 NPC148592
Remote Similarity 0.6243 NPC476518
Remote Similarity 0.6223 NPC475920
Remote Similarity 0.6219 NPC294693
Remote Similarity 0.6211 NPC14651
Remote Similarity 0.6211 NPC121658
Remote Similarity 0.6198 NPC315715
Remote Similarity 0.6176 NPC313823
Remote Similarity 0.6175 NPC325903
Remote Similarity 0.6173 NPC284678
Remote Similarity 0.6163 NPC256893
Remote Similarity 0.615 NPC48192
Remote Similarity 0.6146 NPC469938
Remote Similarity 0.6145 NPC48564
Remote Similarity 0.6145 NPC265605
Remote Similarity 0.6145 NPC182570
Remote Similarity 0.6141 NPC75135
Remote Similarity 0.614 NPC71236
Remote Similarity 0.6135 NPC138562
Remote Similarity 0.6129 NPC477591
Remote Similarity 0.6122 NPC102755
Remote Similarity 0.6114 NPC29702
Remote Similarity 0.6111 NPC143156
Remote Similarity 0.6108 NPC169586
Remote Similarity 0.6104 NPC83987
Remote Similarity 0.6103 NPC73994
Remote Similarity 0.6094 NPC111624
Remote Similarity 0.6089 NPC198673
Remote Similarity 0.6089 NPC190296
Remote Similarity 0.608 NPC65408
Remote Similarity 0.6077 NPC238457
Remote Similarity 0.6071 NPC219963
Remote Similarity 0.6071 NPC191415
Remote Similarity 0.6071 NPC46358
Remote Similarity 0.6066 NPC40070
Remote Similarity 0.6064 NPC225018
Remote Similarity 0.6059 NPC476140
Remote Similarity 0.6041 NPC48938
Remote Similarity 0.6041 NPC469358
Remote Similarity 0.6038 NPC123839
Remote Similarity 0.6032 NPC311276
Remote Similarity 0.6022 NPC314372
Remote Similarity 0.602 NPC249662
Remote Similarity 0.602 NPC61011
Remote Similarity 0.6018 NPC153467
Remote Similarity 0.6011 NPC470204
Remote Similarity 0.6011 NPC122141
Remote Similarity 0.6 NPC28848
Remote Similarity 0.6 NPC107287
Remote Similarity 0.6 NPC83774
Remote Similarity 0.6 NPC14325
Remote Similarity 0.599 NPC71037
Remote Similarity 0.599 NPC161887
Remote Similarity 0.599 NPC275292
Remote Similarity 0.599 NPC243381
Remote Similarity 0.599 NPC266551
Remote Similarity 0.5989 NPC469897
Remote Similarity 0.5989 NPC478186
Remote Similarity 0.5989 NPC150259
Remote Similarity 0.5989 NPC84911
Remote Similarity 0.5989 NPC469762
Remote Similarity 0.5981 NPC118940
Remote Similarity 0.5979 NPC470203
Remote Similarity 0.5979 NPC242116
Remote Similarity 0.5975 NPC76540
Remote Similarity 0.5971 NPC474916
Remote Similarity 0.5971 NPC168911
Remote Similarity 0.5971 NPC239954
Remote Similarity 0.5971 NPC212213
Remote Similarity 0.5963 NPC27802
Remote Similarity 0.596 NPC472104
Remote Similarity 0.5955 NPC104049
Remote Similarity 0.5949 NPC267885
Remote Similarity 0.5947 NPC317105
Remote Similarity 0.5943 NPC266249
Remote Similarity 0.5943 NPC322488
Remote Similarity 0.5942 NPC81535
Remote Similarity 0.5941 NPC329961
Remote Similarity 0.5941 NPC27740
Remote Similarity 0.5941 NPC122427
Remote Similarity 0.5939 NPC222592
Remote Similarity 0.5939 NPC168486
Remote Similarity 0.5938 NPC78020
Remote Similarity 0.5938 NPC24990
Remote Similarity 0.5936 NPC469785
Remote Similarity 0.5934 NPC159856
Remote Similarity 0.5934 NPC470440
Remote Similarity 0.5933 NPC57398
Remote Similarity 0.5932 NPC261195
Remote Similarity 0.5932 NPC29886
Remote Similarity 0.5932 NPC96102
Remote Similarity 0.593 NPC471313
Remote Similarity 0.593 NPC472119
Remote Similarity 0.593 NPC46895
Remote Similarity 0.593 NPC471311
Remote Similarity 0.5922 NPC110126
Remote Similarity 0.5922 NPC73767
Remote Similarity 0.5922 NPC104483
Remote Similarity 0.5918 NPC475534
Remote Similarity 0.5918 NPC145885
Remote Similarity 0.5918 NPC84827
Remote Similarity 0.5918 NPC14113
Remote Similarity 0.5918 NPC161242
Remote Similarity 0.5918 NPC476080
Remote Similarity 0.5916 NPC274229
Remote Similarity 0.5914 NPC25008
Remote Similarity 0.5914 NPC469786
Remote Similarity 0.5914 NPC469763
Remote Similarity 0.5914 NPC469760
Remote Similarity 0.5914 NPC259644
Remote Similarity 0.5914 NPC73952
Remote Similarity 0.5914 NPC469765
Remote Similarity 0.5907 NPC476103
Remote Similarity 0.5907 NPC75726
Remote Similarity 0.5907 NPC110602
Remote Similarity 0.5907 NPC31385
Remote Similarity 0.5904 NPC129721
Remote Similarity 0.5902 NPC302159
Remote Similarity 0.59 NPC20249
Remote Similarity 0.59 NPC280290
Remote Similarity 0.5899 NPC105127
Remote Similarity 0.5899 NPC314102
Remote Similarity 0.5899 NPC251722
Remote Similarity 0.5897 NPC317054
Remote Similarity 0.5897 NPC203468
Remote Similarity 0.5897 NPC110500
Remote Similarity 0.5897 NPC149155
Remote Similarity 0.5892 NPC24678
Remote Similarity 0.5892 NPC105818
Remote Similarity 0.5891 NPC255909
Remote Similarity 0.5889 NPC469761
Remote Similarity 0.5889 NPC469780
Remote Similarity 0.5889 NPC469783
Remote Similarity 0.5889 NPC469768
Remote Similarity 0.5889 NPC469784
Remote Similarity 0.5889 NPC469767

Drug Structure

External Identifiers

TTD   DIB003461
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   6918179
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  298.04
ALogP  -0.7366
MLogP  2.01
XLogP  0.64
HDA  5
HBD  0
Rotatable Bonds  8
TPSA  116.6
RO5 Violation  0