Drug Information

Drug ID:  NPD1410
Drug Name:  NSC-281612
Molecular Formula:  C14H21NO7S2
Canonical SMILES:  O=Cc1ccc(cc1C)N(CCOS(=O)(=O)C)CCOS(=O)(=O)C
Standard InCHI:  InChI=1S/C14H21NO7S2/c1-12-10-14(5-4-13(12)11-16)15(6-8-21-23(2,17)18)7-9-22-24(3,19)20/h4-5,10-11H,6-9H2,1-3H3
Standard InCHIKey:  CQVKMVQRSNNAGO-UHFFFAOYSA-N
Max Developmental Stage:  Phase 1
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1410

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 0.8333 NPC57051
Intermediate Similarity 0.774 NPC478040
Intermediate Similarity 0.7687 NPC226143
Intermediate Similarity 0.7482 NPC470343
Intermediate Similarity 0.7482 NPC472244
Intermediate Similarity 0.7324 NPC150863
Intermediate Similarity 0.7299 NPC291962
Intermediate Similarity 0.7299 NPC177684
Intermediate Similarity 0.7273 NPC280807
Intermediate Similarity 0.7273 NPC314431
Intermediate Similarity 0.7273 NPC472245
Intermediate Similarity 0.7246 NPC161956
Intermediate Similarity 0.7246 NPC112373
Intermediate Similarity 0.7246 NPC258531
Intermediate Similarity 0.7209 NPC38262
Intermediate Similarity 0.7161 NPC314223
Intermediate Similarity 0.7105 NPC314186
Intermediate Similarity 0.7071 NPC257490
Intermediate Similarity 0.7063 NPC322433
Intermediate Similarity 0.7042 NPC192533
Remote Similarity 0.6986 NPC314098
Remote Similarity 0.6918 NPC187231
Remote Similarity 0.6903 NPC478039
Remote Similarity 0.6901 NPC39818
Remote Similarity 0.6887 NPC319645
Remote Similarity 0.6879 NPC179605
Remote Similarity 0.6879 NPC279385
Remote Similarity 0.6842 NPC472243
Remote Similarity 0.6831 NPC103292
Remote Similarity 0.6688 NPC470301
Remote Similarity 0.6667 NPC470822
Remote Similarity 0.6645 NPC472241
Remote Similarity 0.6624 NPC472242
Remote Similarity 0.6623 NPC316104
Remote Similarity 0.6623 NPC162417
Remote Similarity 0.6581 NPC471164
Remote Similarity 0.6552 NPC268534
Remote Similarity 0.6544 NPC172170
Remote Similarity 0.6544 NPC55529
Remote Similarity 0.6507 NPC254698
Remote Similarity 0.6494 NPC287358
Remote Similarity 0.6474 NPC43477
Remote Similarity 0.6471 NPC300299
Remote Similarity 0.6467 NPC328270
Remote Similarity 0.6467 NPC194562
Remote Similarity 0.6452 NPC469560
Remote Similarity 0.6434 NPC31651
Remote Similarity 0.6414 NPC316582
Remote Similarity 0.6407 NPC35510
Remote Similarity 0.6407 NPC253667
Remote Similarity 0.64 NPC209389
Remote Similarity 0.6391 NPC75496
Remote Similarity 0.6364 NPC173295
Remote Similarity 0.6346 NPC83214
Remote Similarity 0.6323 NPC471123
Remote Similarity 0.6309 NPC205946
Remote Similarity 0.6306 NPC242933
Remote Similarity 0.6306 NPC315051
Remote Similarity 0.6299 NPC253476
Remote Similarity 0.6282 NPC122553
Remote Similarity 0.6266 NPC471574
Remote Similarity 0.6266 NPC2823
Remote Similarity 0.625 NPC179224
Remote Similarity 0.6241 NPC181390
Remote Similarity 0.6234 NPC130655
Remote Similarity 0.6228 NPC76982
Remote Similarity 0.6228 NPC104345
Remote Similarity 0.6213 NPC242116
Remote Similarity 0.6207 NPC293216
Remote Similarity 0.6203 NPC130251
Remote Similarity 0.62 NPC79698
Remote Similarity 0.6199 NPC114637
Remote Similarity 0.6193 NPC131450
Remote Similarity 0.6193 NPC147298
Remote Similarity 0.6193 NPC182057
Remote Similarity 0.619 NPC193410
Remote Similarity 0.6187 NPC434
Remote Similarity 0.6176 NPC291610
Remote Similarity 0.6173 NPC324445
Remote Similarity 0.6169 NPC207428
Remote Similarity 0.6169 NPC53044
Remote Similarity 0.6168 NPC63370
Remote Similarity 0.6168 NPC36836
Remote Similarity 0.6164 NPC228515
Remote Similarity 0.6164 NPC301760
Remote Similarity 0.6163 NPC473484
Remote Similarity 0.6163 NPC70949
Remote Similarity 0.6159 NPC167336
Remote Similarity 0.6159 NPC476198
Remote Similarity 0.6159 NPC473329
Remote Similarity 0.6154 NPC248117
Remote Similarity 0.6154 NPC474058
Remote Similarity 0.6154 NPC225319
Remote Similarity 0.6149 NPC136002
Remote Similarity 0.6145 NPC471742
Remote Similarity 0.6136 NPC14849
Remote Similarity 0.6131 NPC123241
Remote Similarity 0.6131 NPC61013
Remote Similarity 0.6121 NPC66936
Remote Similarity 0.6111 NPC39600
Remote Similarity 0.6101 NPC207554
Remote Similarity 0.6095 NPC36495
Remote Similarity 0.6092 NPC318183
Remote Similarity 0.6089 NPC159125
Remote Similarity 0.6082 NPC313757
Remote Similarity 0.6081 NPC150323
Remote Similarity 0.6074 NPC470579
Remote Similarity 0.6069 NPC470971
Remote Similarity 0.6065 NPC473962
Remote Similarity 0.6061 NPC144691
Remote Similarity 0.6059 NPC201424
Remote Similarity 0.6059 NPC315368
Remote Similarity 0.6039 NPC477432
Remote Similarity 0.6036 NPC113946
Remote Similarity 0.6034 NPC472118
Remote Similarity 0.6034 NPC470677
Remote Similarity 0.6023 NPC282339
Remote Similarity 0.6023 NPC199737
Remote Similarity 0.6023 NPC99632
Remote Similarity 0.6023 NPC248862
Remote Similarity 0.6023 NPC293458
Remote Similarity 0.6023 NPC328611
Remote Similarity 0.6015 NPC71140
Remote Similarity 0.6013 NPC58827
Remote Similarity 0.6013 NPC307437
Remote Similarity 0.6013 NPC72473
Remote Similarity 0.6012 NPC279527
Remote Similarity 0.6012 NPC214960
Remote Similarity 0.6 NPC126458
Remote Similarity 0.6 NPC355
Remote Similarity 0.6 NPC316746
Remote Similarity 0.6 NPC470317
Remote Similarity 0.6 NPC80681
Remote Similarity 0.5988 NPC265100
Remote Similarity 0.5988 NPC117032
Remote Similarity 0.5988 NPC308197
Remote Similarity 0.5988 NPC314287
Remote Similarity 0.5978 NPC11149
Remote Similarity 0.5977 NPC224970
Remote Similarity 0.5977 NPC167724
Remote Similarity 0.5977 NPC223595
Remote Similarity 0.5976 NPC94167
Remote Similarity 0.5976 NPC172937
Remote Similarity 0.5974 NPC328590
Remote Similarity 0.597 NPC256452
Remote Similarity 0.5965 NPC27904
Remote Similarity 0.5963 NPC316202
Remote Similarity 0.596 NPC2982
Remote Similarity 0.5957 NPC79618
Remote Similarity 0.5956 NPC322598
Remote Similarity 0.5955 NPC234987
Remote Similarity 0.5952 NPC478076
Remote Similarity 0.5951 NPC130797
Remote Similarity 0.5948 NPC250476
Remote Similarity 0.5948 NPC314278
Remote Similarity 0.5946 NPC229353
Remote Similarity 0.594 NPC473661
Remote Similarity 0.5932 NPC470548
Remote Similarity 0.593 NPC469741
Remote Similarity 0.5928 NPC243756
Remote Similarity 0.5922 NPC475094
Remote Similarity 0.5922 NPC6974
Remote Similarity 0.5921 NPC226794
Remote Similarity 0.592 NPC182131
Remote Similarity 0.5917 NPC473297
Remote Similarity 0.5917 NPC161827
Remote Similarity 0.5906 NPC154478
Remote Similarity 0.5906 NPC471122
Remote Similarity 0.5899 NPC264482
Remote Similarity 0.5899 NPC203202
Remote Similarity 0.5896 NPC113056
Remote Similarity 0.5896 NPC246757
Remote Similarity 0.5896 NPC291070
Remote Similarity 0.5896 NPC138293
Remote Similarity 0.5893 NPC122106
Remote Similarity 0.5892 NPC313293
Remote Similarity 0.589 NPC101130
Remote Similarity 0.589 NPC129412
Remote Similarity 0.589 NPC114033
Remote Similarity 0.589 NPC469537
Remote Similarity 0.589 NPC58268
Remote Similarity 0.5886 NPC475248
Remote Similarity 0.5886 NPC313352
Remote Similarity 0.5886 NPC63047
Remote Similarity 0.5882 NPC29285
Remote Similarity 0.5882 NPC84317
Remote Similarity 0.5882 NPC474926
Remote Similarity 0.5878 NPC153308
Remote Similarity 0.5876 NPC96901
Remote Similarity 0.5872 NPC93653
Remote Similarity 0.587 NPC326792
Remote Similarity 0.5867 NPC27833
Remote Similarity 0.5866 NPC186669
Remote Similarity 0.5864 NPC186284
Remote Similarity 0.5864 NPC22082
Remote Similarity 0.5862 NPC71132
Remote Similarity 0.5862 NPC42372
Remote Similarity 0.586 NPC40364
Remote Similarity 0.5856 NPC113626
Remote Similarity 0.5848 NPC153694

Drug Structure

External Identifiers

TTD   DIB002814
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  379.08
ALogP  -0.0718
MLogP  1.9
XLogP  0.211
HDA  8
HBD  0
Rotatable Bonds  13
TPSA  123.81
RO5 Violation  0