Drug Information

Drug ID:  NPD746
Drug Name:  
Molecular Formula:  C12H13NO4S
Canonical SMILES:  COc1ccc2c(c1)CN(CCS2)C(=O)C(=O)O
Standard InCHI:  InChI=1S/C12H13NO4S/c1-17-9-2-3-10-8(6-9)7-13(4-5-18-10)11(14)12(15)16/h2-3,6H,4-5,7H2,1H3,(H,15,16)
Standard InCHIKey:  FPWBHFYYVSNIFZ-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD746

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
Remote Similarity 0.6875 NPC307682
Remote Similarity 0.6747 NPC189908
Remote Similarity 0.6731 NPC218323
Remote Similarity 0.6722 NPC20395
Remote Similarity 0.6601 NPC289330
Remote Similarity 0.6601 NPC17388
Remote Similarity 0.6601 NPC53596
Remote Similarity 0.6601 NPC160120
Remote Similarity 0.6601 NPC471308
Remote Similarity 0.6591 NPC94292
Remote Similarity 0.6584 NPC266425
Remote Similarity 0.6582 NPC172403
Remote Similarity 0.6573 NPC206941
Remote Similarity 0.6564 NPC416184
Remote Similarity 0.6559 NPC4910
Remote Similarity 0.6559 NPC329731
Remote Similarity 0.6541 NPC471306
Remote Similarity 0.6541 NPC471321
Remote Similarity 0.6538 NPC217277
Remote Similarity 0.6532 NPC470708
Remote Similarity 0.6485 NPC231572
Remote Similarity 0.6474 NPC471314
Remote Similarity 0.6474 NPC471315
Remote Similarity 0.6456 NPC124776
Remote Similarity 0.6455 NPC477526
Remote Similarity 0.645 NPC110337
Remote Similarity 0.6442 NPC167096
Remote Similarity 0.6433 NPC296858
Remote Similarity 0.6429 NPC177023
Remote Similarity 0.6425 NPC315388
Remote Similarity 0.6424 NPC470707
Remote Similarity 0.642 NPC217574
Remote Similarity 0.6402 NPC136330
Remote Similarity 0.6402 NPC73883
Remote Similarity 0.6402 NPC251454
Remote Similarity 0.6402 NPC277042
Remote Similarity 0.6402 NPC196609
Remote Similarity 0.6402 NPC255817
Remote Similarity 0.6402 NPC230698
Remote Similarity 0.6402 NPC205178
Remote Similarity 0.6398 NPC160193
Remote Similarity 0.6374 NPC324081
Remote Similarity 0.637 NPC288760
Remote Similarity 0.6364 NPC99078
Remote Similarity 0.6364 NPC131204
Remote Similarity 0.6364 NPC301050
Remote Similarity 0.6364 NPC469808
Remote Similarity 0.6354 NPC184933
Remote Similarity 0.6354 NPC59827
Remote Similarity 0.6341 NPC159150
Remote Similarity 0.6341 NPC193673
Remote Similarity 0.6341 NPC328419
Remote Similarity 0.6341 NPC94280
Remote Similarity 0.6341 NPC45783
Remote Similarity 0.6341 NPC103947
Remote Similarity 0.6331 NPC474553
Remote Similarity 0.6325 NPC238412
Remote Similarity 0.6325 NPC220923
Remote Similarity 0.6325 NPC252107
Remote Similarity 0.6319 NPC318862
Remote Similarity 0.6319 NPC130921
Remote Similarity 0.631 NPC204546
Remote Similarity 0.6303 NPC96406
Remote Similarity 0.6303 NPC180647
Remote Similarity 0.6282 NPC321133
Remote Similarity 0.6278 NPC473502
Remote Similarity 0.6271 NPC301163
Remote Similarity 0.627 NPC475421
Remote Similarity 0.6265 NPC145446
Remote Similarity 0.6265 NPC7018
Remote Similarity 0.6265 NPC137172
Remote Similarity 0.6257 NPC472923
Remote Similarity 0.6257 NPC9373
Remote Similarity 0.6257 NPC226601
Remote Similarity 0.6256 NPC477527
Remote Similarity 0.6235 NPC283079
Remote Similarity 0.6229 NPC119669
Remote Similarity 0.6229 NPC476579
Remote Similarity 0.6228 NPC214036
Remote Similarity 0.6228 NPC194359
Remote Similarity 0.6228 NPC95366
Remote Similarity 0.6228 NPC248505
Remote Similarity 0.6228 NPC28641
Remote Similarity 0.6228 NPC225745
Remote Similarity 0.6228 NPC113236
Remote Similarity 0.622 NPC470392
Remote Similarity 0.6213 NPC328750
Remote Similarity 0.6213 NPC474915
Remote Similarity 0.6213 NPC188163
Remote Similarity 0.6213 NPC213206
Remote Similarity 0.6209 NPC196091
Remote Similarity 0.6209 NPC471568
Remote Similarity 0.6209 NPC473693
Remote Similarity 0.6205 NPC109580
Remote Similarity 0.6188 NPC171372
Remote Similarity 0.6188 NPC59567
Remote Similarity 0.6182 NPC160692
Remote Similarity 0.6176 NPC475698
Remote Similarity 0.617 NPC470112
Remote Similarity 0.617 NPC167763
Remote Similarity 0.617 NPC470903
Remote Similarity 0.617 NPC220961
Remote Similarity 0.6167 NPC135006
Remote Similarity 0.6163 NPC185838
Remote Similarity 0.6159 NPC255550
Remote Similarity 0.6159 NPC308885
Remote Similarity 0.6158 NPC291583
Remote Similarity 0.6158 NPC191200
Remote Similarity 0.6154 NPC231198
Remote Similarity 0.6154 NPC59661
Remote Similarity 0.6154 NPC186617
Remote Similarity 0.6154 NPC314682
Remote Similarity 0.6154 NPC469505
Remote Similarity 0.6149 NPC24233
Remote Similarity 0.6149 NPC246587
Remote Similarity 0.6149 NPC476571
Remote Similarity 0.6149 NPC147390
Remote Similarity 0.6149 NPC135538
Remote Similarity 0.6149 NPC428
Remote Similarity 0.6131 NPC471316
Remote Similarity 0.6127 NPC474649
Remote Similarity 0.6127 NPC474652
Remote Similarity 0.6124 NPC319320
Remote Similarity 0.6124 NPC287757
Remote Similarity 0.6121 NPC93882
Remote Similarity 0.6121 NPC130595
Remote Similarity 0.6118 NPC66518
Remote Similarity 0.6118 NPC21890
Remote Similarity 0.6117 NPC197335
Remote Similarity 0.6117 NPC270301
Remote Similarity 0.6111 NPC106786
Remote Similarity 0.6108 NPC138365
Remote Similarity 0.6108 NPC196708
Remote Similarity 0.6105 NPC128237
Remote Similarity 0.6105 NPC97004
Remote Similarity 0.6105 NPC83790
Remote Similarity 0.6105 NPC244338
Remote Similarity 0.6105 NPC136951
Remote Similarity 0.6105 NPC161155
Remote Similarity 0.6105 NPC299806
Remote Similarity 0.6104 NPC294941
Remote Similarity 0.6102 NPC471073
Remote Similarity 0.6102 NPC476580
Remote Similarity 0.6102 NPC270811
Remote Similarity 0.6092 NPC191376
Remote Similarity 0.6092 NPC321505
Remote Similarity 0.6092 NPC179825
Remote Similarity 0.6092 NPC476151
Remote Similarity 0.6089 NPC131440
Remote Similarity 0.6085 NPC314659
Remote Similarity 0.6084 NPC285078
Remote Similarity 0.6084 NPC313737
Remote Similarity 0.6084 NPC6854
Remote Similarity 0.6082 NPC266741
Remote Similarity 0.6081 NPC2518
Remote Similarity 0.6071 NPC470249
Remote Similarity 0.6069 NPC69623
Remote Similarity 0.6069 NPC97282
Remote Similarity 0.6067 NPC186469
Remote Similarity 0.6064 NPC474470
Remote Similarity 0.6062 NPC298486
Remote Similarity 0.6059 NPC470709
Remote Similarity 0.6059 NPC468984
Remote Similarity 0.6057 NPC475959
Remote Similarity 0.6056 NPC129603
Remote Similarity 0.6056 NPC65490
Remote Similarity 0.6056 NPC148014
Remote Similarity 0.6056 NPC40389
Remote Similarity 0.6056 NPC315707
Remote Similarity 0.6056 NPC78359
Remote Similarity 0.6048 NPC29650
Remote Similarity 0.6048 NPC284855
Remote Similarity 0.6048 NPC282477
Remote Similarity 0.6048 NPC218530
Remote Similarity 0.6047 NPC476567
Remote Similarity 0.6047 NPC136860
Remote Similarity 0.6047 NPC128019
Remote Similarity 0.6047 NPC81026
Remote Similarity 0.6044 NPC469479
Remote Similarity 0.604 NPC227255
Remote Similarity 0.604 NPC42383
Remote Similarity 0.6036 NPC253429
Remote Similarity 0.6036 NPC193528
Remote Similarity 0.6034 NPC13470
Remote Similarity 0.6026 NPC146530
Remote Similarity 0.6024 NPC118419
Remote Similarity 0.6023 NPC103379
Remote Similarity 0.6023 NPC123761
Remote Similarity 0.6023 NPC477565
Remote Similarity 0.6022 NPC92191
Remote Similarity 0.6022 NPC164608
Remote Similarity 0.6022 NPC59028
Remote Similarity 0.6013 NPC163674
Remote Similarity 0.6013 NPC269340
Remote Similarity 0.6012 NPC294249
Remote Similarity 0.6012 NPC11147
Remote Similarity 0.6011 NPC223124
Remote Similarity 0.6011 NPC298924
Remote Similarity 0.6011 NPC28414
Remote Similarity 0.6 NPC51957

Drug Structure

External Identifiers

TTD   DIB000734
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   11161474
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  267.06
ALogP  -0.301
MLogP  2.12
XLogP  1.167
HDA  4
HBD  1
Rotatable Bonds  5
TPSA  92.14
RO5 Violation  0