Drug Information

Drug ID:  NPD487
Drug Name:  Org-30029
Molecular Formula:  C11H12N2O3S
Canonical SMILES:  ONC(=N)c1cc2c(s1)cc(c(c2)OC)OC
Standard InCHI:  InChI=1S/C11H12N2O3S/c1-15-7-3-6-4-10(11(12)13-14)17-9(6)5-8(7)16-2/h3-5,14H,1-2H3,(H2,12,13)
Standard InCHIKey:  IPDSUEANXZXVLV-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD487

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 0.7222 NPC475698
Intermediate Similarity 0.7048 NPC474649
Intermediate Similarity 0.7048 NPC474652
Remote Similarity 0.6994 NPC59661
Remote Similarity 0.697 NPC474553
Remote Similarity 0.6818 NPC94292
Remote Similarity 0.6818 NPC183262
Remote Similarity 0.6776 NPC120075
Remote Similarity 0.6707 NPC174754
Remote Similarity 0.6667 NPC93882
Remote Similarity 0.6667 NPC130595
Remote Similarity 0.6667 NPC301713
Remote Similarity 0.663 NPC130921
Remote Similarity 0.6626 NPC6854
Remote Similarity 0.6626 NPC313737
Remote Similarity 0.6626 NPC285078
Remote Similarity 0.6588 NPC69623
Remote Similarity 0.6585 NPC218530
Remote Similarity 0.6582 NPC13020
Remote Similarity 0.6582 NPC140359
Remote Similarity 0.657 NPC296858
Remote Similarity 0.6566 NPC254610
Remote Similarity 0.6557 NPC177023
Remote Similarity 0.6522 NPC153990
Remote Similarity 0.6519 NPC298486
Remote Similarity 0.6503 NPC308885
Remote Similarity 0.6503 NPC476570
Remote Similarity 0.6503 NPC255550
Remote Similarity 0.6503 NPC114102
Remote Similarity 0.6497 NPC131440
Remote Similarity 0.6494 NPC13397
Remote Similarity 0.6481 NPC155838
Remote Similarity 0.6463 NPC292792
Remote Similarity 0.6463 NPC214869
Remote Similarity 0.6442 NPC52029
Remote Similarity 0.6442 NPC195749
Remote Similarity 0.6442 NPC35961
Remote Similarity 0.6438 NPC105513
Remote Similarity 0.6424 NPC160692
Remote Similarity 0.642 NPC298924
Remote Similarity 0.642 NPC99798
Remote Similarity 0.642 NPC28414
Remote Similarity 0.642 NPC157740
Remote Similarity 0.642 NPC18614
Remote Similarity 0.642 NPC172403
Remote Similarity 0.642 NPC191302
Remote Similarity 0.6407 NPC416184
Remote Similarity 0.6398 NPC20395
Remote Similarity 0.6395 NPC226601
Remote Similarity 0.6391 NPC77572
Remote Similarity 0.6384 NPC291583
Remote Similarity 0.6384 NPC191200
Remote Similarity 0.638 NPC147247
Remote Similarity 0.638 NPC246974
Remote Similarity 0.6364 NPC52475
Remote Similarity 0.6364 NPC118419
Remote Similarity 0.6358 NPC156944
Remote Similarity 0.6358 NPC251466
Remote Similarity 0.6352 NPC211992
Remote Similarity 0.6341 NPC160193
Remote Similarity 0.6335 NPC300955
Remote Similarity 0.6329 NPC289330
Remote Similarity 0.6329 NPC471308
Remote Similarity 0.6329 NPC17388
Remote Similarity 0.6329 NPC160120
Remote Similarity 0.6329 NPC53596
Remote Similarity 0.6327 NPC310905
Remote Similarity 0.6327 NPC12714
Remote Similarity 0.6319 NPC291847
Remote Similarity 0.6319 NPC41331
Remote Similarity 0.6319 NPC291449
Remote Similarity 0.6319 NPC251571
Remote Similarity 0.6319 NPC186898
Remote Similarity 0.6316 NPC137685
Remote Similarity 0.6316 NPC31279
Remote Similarity 0.6312 NPC471315
Remote Similarity 0.6312 NPC471314
Remote Similarity 0.631 NPC7018
Remote Similarity 0.6303 NPC326599
Remote Similarity 0.6303 NPC329595
Remote Similarity 0.6296 NPC152186
Remote Similarity 0.6296 NPC246133
Remote Similarity 0.6296 NPC71105
Remote Similarity 0.6296 NPC207541
Remote Similarity 0.6296 NPC182147
Remote Similarity 0.6296 NPC170583
Remote Similarity 0.6291 NPC309982
Remote Similarity 0.628 NPC469977
Remote Similarity 0.6275 NPC257124
Remote Similarity 0.6275 NPC173746
Remote Similarity 0.6275 NPC8547
Remote Similarity 0.6275 NPC156840
Remote Similarity 0.6272 NPC41473
Remote Similarity 0.6272 NPC14600
Remote Similarity 0.6272 NPC193528
Remote Similarity 0.6272 NPC204848
Remote Similarity 0.6272 NPC312770
Remote Similarity 0.6272 NPC160607
Remote Similarity 0.6272 NPC253429
Remote Similarity 0.6266 NPC43275
Remote Similarity 0.625 NPC127326
Remote Similarity 0.625 NPC77359
Remote Similarity 0.625 NPC11147
Remote Similarity 0.625 NPC206941
Remote Similarity 0.6243 NPC257143
Remote Similarity 0.6242 NPC470706
Remote Similarity 0.6242 NPC262641
Remote Similarity 0.6236 NPC275027
Remote Similarity 0.6235 NPC299583
Remote Similarity 0.6229 NPC16436
Remote Similarity 0.6225 NPC227894
Remote Similarity 0.6221 NPC222039
Remote Similarity 0.6221 NPC100478
Remote Similarity 0.6213 NPC301050
Remote Similarity 0.6213 NPC131204
Remote Similarity 0.6207 NPC5462
Remote Similarity 0.6201 NPC292003
Remote Similarity 0.6194 NPC165106
Remote Similarity 0.6182 NPC471306
Remote Similarity 0.6182 NPC471321
Remote Similarity 0.618 NPC476568
Remote Similarity 0.6176 NPC321285
Remote Similarity 0.6154 NPC475828
Remote Similarity 0.6149 NPC294249
Remote Similarity 0.6144 NPC246358
Remote Similarity 0.6144 NPC7097
Remote Similarity 0.6144 NPC233731
Remote Similarity 0.6144 NPC36108
Remote Similarity 0.614 NPC296898
Remote Similarity 0.6139 NPC293619
Remote Similarity 0.6136 NPC90844
Remote Similarity 0.6136 NPC95075
Remote Similarity 0.6136 NPC253883
Remote Similarity 0.6125 NPC344161
Remote Similarity 0.6118 NPC258171
Remote Similarity 0.6115 NPC473264
Remote Similarity 0.6115 NPC475815
Remote Similarity 0.6115 NPC47194
Remote Similarity 0.6105 NPC477837
Remote Similarity 0.6105 NPC477838
Remote Similarity 0.6105 NPC314682
Remote Similarity 0.6101 NPC470626
Remote Similarity 0.6101 NPC474214
Remote Similarity 0.6101 NPC474040
Remote Similarity 0.6099 NPC235628
Remote Similarity 0.6095 NPC473463
Remote Similarity 0.6093 NPC42383
Remote Similarity 0.6092 NPC261940
Remote Similarity 0.609 NPC204120
Remote Similarity 0.609 NPC303522
Remote Similarity 0.6078 NPC97811
Remote Similarity 0.6076 NPC221049
Remote Similarity 0.6076 NPC81067
Remote Similarity 0.6076 NPC9341
Remote Similarity 0.6074 NPC249788
Remote Similarity 0.6074 NPC31344
Remote Similarity 0.6074 NPC317769
Remote Similarity 0.6069 NPC474915
Remote Similarity 0.6069 NPC323204
Remote Similarity 0.6069 NPC188163
Remote Similarity 0.6069 NPC213206
Remote Similarity 0.6069 NPC328750
Remote Similarity 0.6067 NPC60538
Remote Similarity 0.6067 NPC219162
Remote Similarity 0.6067 NPC207824
Remote Similarity 0.6066 NPC216816
Remote Similarity 0.6065 NPC195873
Remote Similarity 0.6065 NPC55300
Remote Similarity 0.6065 NPC78918
Remote Similarity 0.6065 NPC21890
Remote Similarity 0.6065 NPC139617
Remote Similarity 0.6062 NPC310338
Remote Similarity 0.6062 NPC119949
Remote Similarity 0.6062 NPC15805
Remote Similarity 0.6062 NPC281298
Remote Similarity 0.6062 NPC474320
Remote Similarity 0.6056 NPC26601
Remote Similarity 0.6049 NPC312713
Remote Similarity 0.6049 NPC80241
Remote Similarity 0.6049 NPC301641
Remote Similarity 0.6049 NPC172676
Remote Similarity 0.6049 NPC216929
Remote Similarity 0.6049 NPC126935
Remote Similarity 0.6049 NPC65933
Remote Similarity 0.6049 NPC57268
Remote Similarity 0.6039 NPC165386
Remote Similarity 0.6038 NPC164386
Remote Similarity 0.6026 NPC165646
Remote Similarity 0.6025 NPC232316
Remote Similarity 0.6025 NPC165133
Remote Similarity 0.6025 NPC242885
Remote Similarity 0.6025 NPC227217
Remote Similarity 0.6025 NPC95614
Remote Similarity 0.6025 NPC117780
Remote Similarity 0.6025 NPC56214
Remote Similarity 0.6023 NPC167944
Remote Similarity 0.6023 NPC42793
Remote Similarity 0.6023 NPC185838
Remote Similarity 0.6023 NPC231884
Remote Similarity 0.6023 NPC110337

Drug Structure

External Identifiers

TTD   DIB014554
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  252.06
ALogP  -0.4499
MLogP  2.01
XLogP  1.626
HDA  1
HBD  3
Rotatable Bonds  7
TPSA  102.81
RO5 Violation  0