Drug Information

Drug ID:  NPD3846
Drug Name:  
Molecular Formula:  C20H19NO3S
Canonical SMILES:  O=C1N=C(C(S1)Cc1ccc2c(c1)CCC(O2)Cc1ccccc1)O
Standard InCHI:  InChI=1S/C20H19NO3S/c22-19-18(25-20(23)21-19)12-14-6-9-17-15(10-14)7-8-16(24-17)11-13-4-2-1-3-5-13/h1-6,9-10,16,18H,7-8,11-12H2,(H,21,22,23)
Standard InCHIKey:  MVDXXGIBARMXSA-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD3846

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 0.7591 NPC263835
Intermediate Similarity 0.7571 NPC86502
Intermediate Similarity 0.7571 NPC106914
Intermediate Similarity 0.7571 NPC134195
Intermediate Similarity 0.7571 NPC197351
Intermediate Similarity 0.7571 NPC246648
Intermediate Similarity 0.7554 NPC150026
Intermediate Similarity 0.7518 NPC17809
Intermediate Similarity 0.7518 NPC285040
Intermediate Similarity 0.7518 NPC102540
Intermediate Similarity 0.7518 NPC103420
Intermediate Similarity 0.7518 NPC256369
Intermediate Similarity 0.7518 NPC188022
Intermediate Similarity 0.7465 NPC276212
Intermediate Similarity 0.7462 NPC326801
Intermediate Similarity 0.7429 NPC36016
Intermediate Similarity 0.7429 NPC100099
Intermediate Similarity 0.7413 NPC149796
Intermediate Similarity 0.7394 NPC81641
Intermediate Similarity 0.7391 NPC43275
Intermediate Similarity 0.7385 NPC475269
Intermediate Similarity 0.7376 NPC38761
Intermediate Similarity 0.7376 NPC76465
Intermediate Similarity 0.7361 NPC274717
Intermediate Similarity 0.7357 NPC54972
Intermediate Similarity 0.7338 NPC258979
Intermediate Similarity 0.7338 NPC93398
Intermediate Similarity 0.7338 NPC8283
Intermediate Similarity 0.7333 NPC35344
Intermediate Similarity 0.7333 NPC141003
Intermediate Similarity 0.7329 NPC129784
Intermediate Similarity 0.7329 NPC228369
Intermediate Similarity 0.7329 NPC17343
Intermediate Similarity 0.7329 NPC150011
Intermediate Similarity 0.7329 NPC196765
Intermediate Similarity 0.7329 NPC476166
Intermediate Similarity 0.7329 NPC164574
Intermediate Similarity 0.7329 NPC118114
Intermediate Similarity 0.7329 NPC129106
Intermediate Similarity 0.7329 NPC12875
Intermediate Similarity 0.7329 NPC300875
Intermediate Similarity 0.7329 NPC268917
Intermediate Similarity 0.7329 NPC280653
Intermediate Similarity 0.7329 NPC207892
Intermediate Similarity 0.7329 NPC206224
Intermediate Similarity 0.7329 NPC236014
Intermediate Similarity 0.7324 NPC62101
Intermediate Similarity 0.7324 NPC95733
Intermediate Similarity 0.7293 NPC474272
Intermediate Similarity 0.7279 NPC13005
Intermediate Similarity 0.7279 NPC169766
Intermediate Similarity 0.7273 NPC29477
Intermediate Similarity 0.7266 NPC172253
Intermediate Similarity 0.7266 NPC59561
Intermediate Similarity 0.726 NPC470225
Intermediate Similarity 0.726 NPC27187
Intermediate Similarity 0.7254 NPC211218
Intermediate Similarity 0.7252 NPC470393
Intermediate Similarity 0.7241 NPC53986
Intermediate Similarity 0.7241 NPC38664
Intermediate Similarity 0.7233 NPC150670
Intermediate Similarity 0.723 NPC85435
Intermediate Similarity 0.7226 NPC303370
Intermediate Similarity 0.7211 NPC271945
Intermediate Similarity 0.7211 NPC471953
Intermediate Similarity 0.7211 NPC103799
Intermediate Similarity 0.7211 NPC181497
Intermediate Similarity 0.72 NPC321285
Intermediate Similarity 0.7197 NPC113457
Intermediate Similarity 0.7192 NPC93962
Intermediate Similarity 0.7185 NPC166837
Intermediate Similarity 0.7183 NPC471315
Intermediate Similarity 0.7183 NPC471314
Intermediate Similarity 0.7181 NPC198154
Intermediate Similarity 0.7181 NPC117048
Intermediate Similarity 0.7181 NPC225696
Intermediate Similarity 0.7181 NPC223008
Intermediate Similarity 0.7181 NPC124085
Intermediate Similarity 0.7181 NPC296915
Intermediate Similarity 0.7181 NPC115335
Intermediate Similarity 0.7181 NPC97834
Intermediate Similarity 0.7176 NPC38079
Intermediate Similarity 0.7176 NPC108875
Intermediate Similarity 0.7163 NPC131868
Intermediate Similarity 0.7153 NPC161696
Intermediate Similarity 0.7143 NPC295259
Intermediate Similarity 0.7123 NPC47283
Intermediate Similarity 0.7123 NPC87224
Intermediate Similarity 0.7123 NPC222572
Intermediate Similarity 0.7123 NPC39064
Intermediate Similarity 0.7113 NPC193364
Intermediate Similarity 0.7113 NPC251259
Intermediate Similarity 0.7105 NPC189724
Intermediate Similarity 0.7105 NPC212850
Intermediate Similarity 0.7105 NPC83289
Intermediate Similarity 0.7103 NPC283049
Intermediate Similarity 0.7103 NPC50315
Intermediate Similarity 0.7103 NPC262573
Intermediate Similarity 0.7103 NPC471215
Intermediate Similarity 0.7103 NPC230479
Intermediate Similarity 0.7103 NPC26879
Intermediate Similarity 0.7097 NPC313414
Intermediate Similarity 0.7095 NPC162801
Intermediate Similarity 0.7095 NPC118683
Intermediate Similarity 0.7095 NPC68205
Intermediate Similarity 0.7095 NPC293203
Intermediate Similarity 0.7095 NPC244888
Intermediate Similarity 0.7095 NPC211413
Intermediate Similarity 0.7095 NPC164804
Intermediate Similarity 0.7092 NPC232295
Intermediate Similarity 0.7092 NPC112823
Intermediate Similarity 0.7086 NPC18189
Intermediate Similarity 0.7086 NPC3049
Intermediate Similarity 0.7086 NPC262585
Intermediate Similarity 0.7086 NPC20829
Intermediate Similarity 0.7083 NPC256015
Intermediate Similarity 0.7083 NPC294156
Intermediate Similarity 0.7075 NPC134360
Intermediate Similarity 0.7071 NPC74821
Intermediate Similarity 0.7071 NPC131118
Intermediate Similarity 0.7067 NPC473107
Intermediate Similarity 0.7063 NPC152946
Intermediate Similarity 0.7055 NPC471394
Intermediate Similarity 0.7055 NPC293164
Intermediate Similarity 0.7055 NPC473993
Intermediate Similarity 0.7047 NPC230219
Intermediate Similarity 0.7047 NPC105541
Intermediate Similarity 0.7042 NPC86966
Intermediate Similarity 0.7039 NPC474687
Intermediate Similarity 0.7037 NPC306045
Intermediate Similarity 0.7037 NPC265211
Intermediate Similarity 0.7034 NPC207179
Intermediate Similarity 0.7034 NPC133407
Intermediate Similarity 0.7034 NPC28476
Intermediate Similarity 0.7034 NPC278552
Intermediate Similarity 0.7034 NPC167571
Intermediate Similarity 0.7032 NPC247298
Intermediate Similarity 0.7021 NPC32152
Intermediate Similarity 0.702 NPC473413
Intermediate Similarity 0.702 NPC125579
Intermediate Similarity 0.702 NPC79957
Intermediate Similarity 0.7019 NPC87363
Intermediate Similarity 0.7007 NPC153795
Intermediate Similarity 0.7007 NPC290353
Intermediate Similarity 0.7007 NPC42911
Intermediate Similarity 0.7007 NPC219923
Intermediate Similarity 0.7 NPC215037
Intermediate Similarity 0.7 NPC263754
Intermediate Similarity 0.7 NPC26394
Intermediate Similarity 0.7 NPC92805
Intermediate Similarity 0.7 NPC77196
Intermediate Similarity 0.7 NPC183154
Remote Similarity 0.6994 NPC22014
Remote Similarity 0.6994 NPC67080
Remote Similarity 0.6993 NPC290451
Remote Similarity 0.6993 NPC475836
Remote Similarity 0.6993 NPC127389
Remote Similarity 0.6987 NPC189908
Remote Similarity 0.698 NPC470392
Remote Similarity 0.6978 NPC51345
Remote Similarity 0.6978 NPC296526
Remote Similarity 0.6974 NPC471522
Remote Similarity 0.6972 NPC474131
Remote Similarity 0.697 NPC192596
Remote Similarity 0.6966 NPC61685
Remote Similarity 0.6966 NPC159132
Remote Similarity 0.6966 NPC89630
Remote Similarity 0.6963 NPC75440
Remote Similarity 0.6963 NPC201959
Remote Similarity 0.6957 NPC90903
Remote Similarity 0.6954 NPC184269
Remote Similarity 0.6954 NPC49603
Remote Similarity 0.6954 NPC193026
Remote Similarity 0.6954 NPC187616
Remote Similarity 0.695 NPC283616
Remote Similarity 0.6944 NPC46586
Remote Similarity 0.6944 NPC204535
Remote Similarity 0.6943 NPC245974
Remote Similarity 0.694 NPC135464
Remote Similarity 0.694 NPC92623
Remote Similarity 0.6939 NPC98745
Remote Similarity 0.6939 NPC186889
Remote Similarity 0.6934 NPC266932
Remote Similarity 0.6929 NPC54507
Remote Similarity 0.6929 NPC229147
Remote Similarity 0.6929 NPC85292
Remote Similarity 0.6929 NPC69539
Remote Similarity 0.6928 NPC470307
Remote Similarity 0.6928 NPC470308
Remote Similarity 0.6923 NPC83279
Remote Similarity 0.6923 NPC324702
Remote Similarity 0.6923 NPC129176
Remote Similarity 0.6923 NPC95755
Remote Similarity 0.6918 NPC76119
Remote Similarity 0.6918 NPC4286
Remote Similarity 0.6913 NPC32463
Remote Similarity 0.6913 NPC249425
Remote Similarity 0.6913 NPC114102
Remote Similarity 0.6913 NPC196193
Remote Similarity 0.6903 NPC5155

Drug Structure

External Identifiers

TTD   DIB016258
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  353.11
ALogP  -0.2047
MLogP  3.11
XLogP  5.93
HDA  3
HBD  1
Rotatable Bonds  5
TPSA  84.19
RO5 Violation  1