Drug Information

Drug ID:  NPD572
Drug Name:  
Molecular Formula:  C11H16N2O3S
Canonical SMILES:  Cc1ccc(c(c1)S(=O)(=O)O)N1CCNCC1
Standard InCHI:  InChI=1S/C11H16N2O3S/c1-9-2-3-10(11(8-9)17(14,15)16)13-6-4-12-5-7-13/h2-3,8,12H,4-7H2,1H3,(H,14,15,16)
Standard InCHIKey:  DCDFLGVJWQIRGH-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD572

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 0.7372 NPC328590
Intermediate Similarity 0.7097 NPC291610
Intermediate Similarity 0.7071 NPC473417
Remote Similarity 0.6861 NPC475915
Remote Similarity 0.685 NPC328877
Remote Similarity 0.6752 NPC469897
Remote Similarity 0.675 NPC107135
Remote Similarity 0.6583 NPC43655
Remote Similarity 0.6525 NPC134825
Remote Similarity 0.6515 NPC302790
Remote Similarity 0.6503 NPC252794
Remote Similarity 0.6496 NPC313673
Remote Similarity 0.6475 NPC315403
Remote Similarity 0.6439 NPC434
Remote Similarity 0.6423 NPC218710
Remote Similarity 0.6414 NPC321053
Remote Similarity 0.6412 NPC313362
Remote Similarity 0.6405 NPC478040
Remote Similarity 0.6341 NPC173991
Remote Similarity 0.6331 NPC313449
Remote Similarity 0.629 NPC191444
Remote Similarity 0.6281 NPC229477
Remote Similarity 0.6277 NPC296163
Remote Similarity 0.626 NPC474430
Remote Similarity 0.626 NPC30445
Remote Similarity 0.626 NPC111233
Remote Similarity 0.6233 NPC145754
Remote Similarity 0.623 NPC258046
Remote Similarity 0.6214 NPC31651
Remote Similarity 0.6214 NPC192209
Remote Similarity 0.621 NPC176858
Remote Similarity 0.6203 NPC321617
Remote Similarity 0.62 NPC162417
Remote Similarity 0.62 NPC316104
Remote Similarity 0.6198 NPC169016
Remote Similarity 0.6194 NPC79618
Remote Similarity 0.6174 NPC476685
Remote Similarity 0.6174 NPC476689
Remote Similarity 0.6174 NPC476687
Remote Similarity 0.6129 NPC473429
Remote Similarity 0.6127 NPC226143
Remote Similarity 0.6118 NPC198988
Remote Similarity 0.6102 NPC12857
Remote Similarity 0.6094 NPC329430
Remote Similarity 0.6078 NPC325252
Remote Similarity 0.6076 NPC264589
Remote Similarity 0.6065 NPC470301
Remote Similarity 0.6054 NPC322433
Remote Similarity 0.6048 NPC262295
Remote Similarity 0.6043 NPC187036
Remote Similarity 0.6043 NPC57051
Remote Similarity 0.6043 NPC314141
Remote Similarity 0.604 NPC472245
Remote Similarity 0.6014 NPC476950
Remote Similarity 0.6 NPC130251
Remote Similarity 0.5984 NPC104070
Remote Similarity 0.5972 NPC279385
Remote Similarity 0.5972 NPC179605
Remote Similarity 0.5962 NPC88097
Remote Similarity 0.596 NPC282398
Remote Similarity 0.5957 NPC288232
Remote Similarity 0.5949 NPC320863
Remote Similarity 0.5932 NPC271642
Remote Similarity 0.5931 NPC103292
Remote Similarity 0.5926 NPC475763
Remote Similarity 0.5923 NPC317400
Remote Similarity 0.5912 NPC164802
Remote Similarity 0.5906 NPC78154
Remote Similarity 0.5906 NPC476140
Remote Similarity 0.5903 NPC177684
Remote Similarity 0.5903 NPC291962
Remote Similarity 0.589 NPC268534
Remote Similarity 0.5878 NPC472244
Remote Similarity 0.5878 NPC470343
Remote Similarity 0.5875 NPC470440
Remote Similarity 0.5873 NPC297532
Remote Similarity 0.5871 NPC287358
Remote Similarity 0.5867 NPC150863
Remote Similarity 0.5864 NPC473329
Remote Similarity 0.5862 NPC258531
Remote Similarity 0.5862 NPC112373
Remote Similarity 0.5862 NPC161956
Remote Similarity 0.586 NPC471164
Remote Similarity 0.5859 NPC470926
Remote Similarity 0.5854 NPC119677
Remote Similarity 0.5847 NPC98976
Remote Similarity 0.5846 NPC108339
Remote Similarity 0.5843 NPC222029
Remote Similarity 0.5839 NPC146373
Remote Similarity 0.5839 NPC245244
Remote Similarity 0.5839 NPC20322
Remote Similarity 0.5839 NPC166424
Remote Similarity 0.5833 NPC264580
Remote Similarity 0.5828 NPC280807
Remote Similarity 0.5828 NPC322283
Remote Similarity 0.5828 NPC314431
Remote Similarity 0.5823 NPC472241
Remote Similarity 0.5823 NPC59084
Remote Similarity 0.5823 NPC2949
Remote Similarity 0.5823 NPC115611
Remote Similarity 0.5814 NPC108800
Remote Similarity 0.5808 NPC276085
Remote Similarity 0.5802 NPC471320
Remote Similarity 0.5802 NPC109787
Remote Similarity 0.5802 NPC471319
Remote Similarity 0.5798 NPC139658
Remote Similarity 0.5789 NPC75496
Remote Similarity 0.5786 NPC88121
Remote Similarity 0.5786 NPC473868
Remote Similarity 0.5786 NPC63157
Remote Similarity 0.5776 NPC204141
Remote Similarity 0.5772 NPC27740
Remote Similarity 0.5769 NPC322040
Remote Similarity 0.5769 NPC218268
Remote Similarity 0.5769 NPC469330
Remote Similarity 0.5767 NPC318086
Remote Similarity 0.5759 NPC301760
Remote Similarity 0.5759 NPC2823
Remote Similarity 0.5758 NPC161108
Remote Similarity 0.5753 NPC316582
Remote Similarity 0.5752 NPC53044
Remote Similarity 0.575 NPC98269
Remote Similarity 0.575 NPC325662
Remote Similarity 0.5732 NPC314102
Remote Similarity 0.5732 NPC469560
Remote Similarity 0.5732 NPC251722
Remote Similarity 0.5724 NPC9856
Remote Similarity 0.5724 NPC81561
Remote Similarity 0.5724 NPC228515
Remote Similarity 0.5724 NPC89490
Remote Similarity 0.5723 NPC476297
Remote Similarity 0.5723 NPC476219
Remote Similarity 0.5714 NPC215519
Remote Similarity 0.5714 NPC36495
Remote Similarity 0.5714 NPC472242
Remote Similarity 0.5714 NPC474791
Remote Similarity 0.5714 NPC257490
Remote Similarity 0.5706 NPC21605
Remote Similarity 0.5706 NPC328270
Remote Similarity 0.5705 NPC192533
Remote Similarity 0.5705 NPC471123
Remote Similarity 0.5696 NPC472243
Remote Similarity 0.5687 NPC469537
Remote Similarity 0.5686 NPC329896
Remote Similarity 0.5686 NPC475105
Remote Similarity 0.5686 NPC475090
Remote Similarity 0.568 NPC68650
Remote Similarity 0.568 NPC309531
Remote Similarity 0.568 NPC472102
Remote Similarity 0.5677 NPC253476
Remote Similarity 0.5677 NPC313352
Remote Similarity 0.5677 NPC184437
Remote Similarity 0.5676 NPC39818
Remote Similarity 0.5671 NPC321911
Remote Similarity 0.5667 NPC35599
Remote Similarity 0.566 NPC73767
Remote Similarity 0.566 NPC186284
Remote Similarity 0.566 NPC22082
Remote Similarity 0.5658 NPC209389
Remote Similarity 0.5655 NPC61013
Remote Similarity 0.5655 NPC148140
Remote Similarity 0.5652 NPC311330
Remote Similarity 0.5652 NPC472103
Remote Similarity 0.5649 NPC32858
Remote Similarity 0.5649 NPC22079
Remote Similarity 0.5649 NPC194857
Remote Similarity 0.5647 NPC85651
Remote Similarity 0.5636 NPC206592
Remote Similarity 0.5636 NPC314223
Remote Similarity 0.5636 NPC33421
Remote Similarity 0.563 NPC326792
Remote Similarity 0.5629 NPC250476
Remote Similarity 0.5625 NPC101139
Remote Similarity 0.5621 NPC193410
Remote Similarity 0.5621 NPC221786
Remote Similarity 0.5621 NPC475990
Remote Similarity 0.5621 NPC474880
Remote Similarity 0.5621 NPC187231
Remote Similarity 0.5613 NPC471322
Remote Similarity 0.561 NPC471957
Remote Similarity 0.561 NPC201380
Remote Similarity 0.561 NPC469811
Remote Similarity 0.561 NPC179787
Remote Similarity 0.5605 NPC325599
Remote Similarity 0.56 NPC290094

Drug Structure

External Identifiers

TTD   DIB000099
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   9816981
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  256.09
ALogP  -0.2603
MLogP  2.01
XLogP  0.341
HDA  5
HBD  2
Rotatable Bonds  4
TPSA  78.02
RO5 Violation  0