Drug Information

Drug ID:  NPD1244
Drug Name:  
Molecular Formula:  C14H12O3S
Canonical SMILES:  CCc1cccc2c1S(=O)(=O)c1c(O2)cccc1
Standard InCHI:  InChI=1S/C14H12O3S/c1-2-10-6-5-8-12-14(10)18(15,16)13-9-4-3-7-11(13)17-12/h3-9H,2H2,1H3
Standard InCHIKey:  HQSRQKBSOOZLHH-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1244

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 0.7846 NPC470008
Intermediate Similarity 0.7815 NPC475269
Intermediate Similarity 0.7317 NPC326801
Intermediate Similarity 0.7295 NPC241224
Intermediate Similarity 0.7273 NPC300166
Intermediate Similarity 0.72 NPC75440
Intermediate Similarity 0.7167 NPC470161
Intermediate Similarity 0.7154 NPC12987
Intermediate Similarity 0.7154 NPC474603
Intermediate Similarity 0.7087 NPC2682
Intermediate Similarity 0.7087 NPC303521
Intermediate Similarity 0.7087 NPC475852
Intermediate Similarity 0.7034 NPC321956
Intermediate Similarity 0.7031 NPC255068
Intermediate Similarity 0.7025 NPC95755
Intermediate Similarity 0.7016 NPC108875
Intermediate Similarity 0.7016 NPC292792
Intermediate Similarity 0.7016 NPC38079
Intermediate Similarity 0.7015 NPC212559
Remote Similarity 0.6992 NPC307425
Remote Similarity 0.6992 NPC51341
Remote Similarity 0.6984 NPC258171
Remote Similarity 0.6984 NPC35543
Remote Similarity 0.6977 NPC474920
Remote Similarity 0.6977 NPC280760
Remote Similarity 0.697 NPC86947
Remote Similarity 0.6963 NPC475839
Remote Similarity 0.696 NPC470393
Remote Similarity 0.696 NPC473855
Remote Similarity 0.6949 NPC71853
Remote Similarity 0.6947 NPC47194
Remote Similarity 0.6947 NPC301321
Remote Similarity 0.6935 NPC12870
Remote Similarity 0.6935 NPC24327
Remote Similarity 0.6934 NPC61685
Remote Similarity 0.6929 NPC245115
Remote Similarity 0.6923 NPC303522
Remote Similarity 0.6923 NPC165106
Remote Similarity 0.6917 NPC283616
Remote Similarity 0.6911 NPC107101
Remote Similarity 0.6905 NPC113457
Remote Similarity 0.6894 NPC69539
Remote Similarity 0.6889 NPC472596
Remote Similarity 0.6875 NPC82016
Remote Similarity 0.687 NPC22610
Remote Similarity 0.687 NPC125306
Remote Similarity 0.687 NPC87563
Remote Similarity 0.687 NPC276737
Remote Similarity 0.6866 NPC59561
Remote Similarity 0.6866 NPC234956
Remote Similarity 0.6866 NPC172253
Remote Similarity 0.6864 NPC259134
Remote Similarity 0.6864 NPC99886
Remote Similarity 0.6864 NPC177844
Remote Similarity 0.6864 NPC8002
Remote Similarity 0.6861 NPC472888
Remote Similarity 0.6855 NPC51633
Remote Similarity 0.6855 NPC310905
Remote Similarity 0.6855 NPC12714
Remote Similarity 0.685 NPC233320
Remote Similarity 0.6842 NPC238176
Remote Similarity 0.6842 NPC187993
Remote Similarity 0.6829 NPC100870
Remote Similarity 0.6829 NPC471576
Remote Similarity 0.6822 NPC94045
Remote Similarity 0.6818 NPC473718
Remote Similarity 0.6818 NPC283169
Remote Similarity 0.6818 NPC475815
Remote Similarity 0.6818 NPC53906
Remote Similarity 0.6818 NPC808
Remote Similarity 0.6818 NPC167934
Remote Similarity 0.6818 NPC473264
Remote Similarity 0.6815 NPC46067
Remote Similarity 0.6812 NPC248557
Remote Similarity 0.68 NPC192596
Remote Similarity 0.6797 NPC201959
Remote Similarity 0.6788 NPC261661
Remote Similarity 0.6788 NPC71090
Remote Similarity 0.6788 NPC188997
Remote Similarity 0.6783 NPC472882
Remote Similarity 0.6772 NPC30416
Remote Similarity 0.6769 NPC55300
Remote Similarity 0.6769 NPC90520
Remote Similarity 0.6769 NPC233238
Remote Similarity 0.6769 NPC296920
Remote Similarity 0.6769 NPC245552
Remote Similarity 0.6767 NPC141090
Remote Similarity 0.6767 NPC316062
Remote Similarity 0.6767 NPC290470
Remote Similarity 0.6767 NPC150624
Remote Similarity 0.6767 NPC9341
Remote Similarity 0.6767 NPC81067
Remote Similarity 0.6767 NPC154256
Remote Similarity 0.6765 NPC473875
Remote Similarity 0.6761 NPC477804
Remote Similarity 0.6752 NPC186595
Remote Similarity 0.6746 NPC283546
Remote Similarity 0.6744 NPC474272
Remote Similarity 0.6744 NPC259554
Remote Similarity 0.6742 NPC470837
Remote Similarity 0.6741 NPC32152
Remote Similarity 0.6741 NPC35744
Remote Similarity 0.6741 NPC471449
Remote Similarity 0.6739 NPC261992
Remote Similarity 0.6739 NPC279379
Remote Similarity 0.6739 NPC470887
Remote Similarity 0.6738 NPC31707
Remote Similarity 0.6719 NPC194034
Remote Similarity 0.6718 NPC165646
Remote Similarity 0.6718 NPC280606
Remote Similarity 0.6716 NPC221549
Remote Similarity 0.6716 NPC33270
Remote Similarity 0.6716 NPC127894
Remote Similarity 0.6716 NPC219070
Remote Similarity 0.6716 NPC293619
Remote Similarity 0.6716 NPC69261
Remote Similarity 0.6716 NPC471498
Remote Similarity 0.6716 NPC470759
Remote Similarity 0.6716 NPC474933
Remote Similarity 0.6716 NPC15860
Remote Similarity 0.6716 NPC471503
Remote Similarity 0.6716 NPC25648
Remote Similarity 0.6716 NPC50521
Remote Similarity 0.6716 NPC195466
Remote Similarity 0.6716 NPC244816
Remote Similarity 0.6715 NPC193364
Remote Similarity 0.6715 NPC290451
Remote Similarity 0.6715 NPC127389
Remote Similarity 0.6714 NPC304630
Remote Similarity 0.6714 NPC128321
Remote Similarity 0.6714 NPC17837
Remote Similarity 0.6713 NPC474200
Remote Similarity 0.6712 NPC321285
Remote Similarity 0.6694 NPC275104
Remote Similarity 0.6693 NPC8302
Remote Similarity 0.6693 NPC128730
Remote Similarity 0.6693 NPC473393
Remote Similarity 0.6693 NPC288760
Remote Similarity 0.6693 NPC139891
Remote Similarity 0.6692 NPC88868
Remote Similarity 0.6692 NPC25067
Remote Similarity 0.6692 NPC106141
Remote Similarity 0.6692 NPC51345
Remote Similarity 0.6692 NPC137685
Remote Similarity 0.6692 NPC231251
Remote Similarity 0.6691 NPC256015
Remote Similarity 0.6691 NPC114901
Remote Similarity 0.6691 NPC94276
Remote Similarity 0.6691 NPC48990
Remote Similarity 0.6691 NPC293701
Remote Similarity 0.6691 NPC103916
Remote Similarity 0.6691 NPC474131
Remote Similarity 0.6691 NPC270030
Remote Similarity 0.6691 NPC8283
Remote Similarity 0.6691 NPC109822
Remote Similarity 0.6691 NPC140521
Remote Similarity 0.6691 NPC232295
Remote Similarity 0.6691 NPC294156
Remote Similarity 0.6691 NPC258979
Remote Similarity 0.6691 NPC93398
Remote Similarity 0.669 NPC96719
Remote Similarity 0.669 NPC222108
Remote Similarity 0.669 NPC86030
Remote Similarity 0.669 NPC16577
Remote Similarity 0.669 NPC5851
Remote Similarity 0.6667 NPC190514
Remote Similarity 0.6667 NPC63010
Remote Similarity 0.6667 NPC100099
Remote Similarity 0.6667 NPC241549
Remote Similarity 0.6667 NPC470626
Remote Similarity 0.6667 NPC476332
Remote Similarity 0.6667 NPC141003
Remote Similarity 0.6667 NPC35344
Remote Similarity 0.6667 NPC291837
Remote Similarity 0.6667 NPC74821
Remote Similarity 0.6667 NPC32298
Remote Similarity 0.6667 NPC474214
Remote Similarity 0.6667 NPC298884
Remote Similarity 0.6667 NPC36016
Remote Similarity 0.6667 NPC474040
Remote Similarity 0.6667 NPC298224
Remote Similarity 0.6667 NPC46978
Remote Similarity 0.6667 NPC473464
Remote Similarity 0.6645 NPC206372
Remote Similarity 0.6645 NPC203424
Remote Similarity 0.6643 NPC194519
Remote Similarity 0.6643 NPC133407
Remote Similarity 0.6643 NPC249836
Remote Similarity 0.6643 NPC28476
Remote Similarity 0.6642 NPC45663
Remote Similarity 0.6642 NPC33900
Remote Similarity 0.6642 NPC218753
Remote Similarity 0.6642 NPC114064
Remote Similarity 0.6642 NPC312105
Remote Similarity 0.6642 NPC203113
Remote Similarity 0.6641 NPC195873
Remote Similarity 0.6641 NPC173746
Remote Similarity 0.6641 NPC176971
Remote Similarity 0.6641 NPC257124
Remote Similarity 0.6641 NPC266932

Drug Structure

External Identifiers

TTD   DIB012755
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   126111
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  260.05
ALogP  -0.2724
MLogP  2.56
XLogP  3.567
HDA  2
HBD  0
Rotatable Bonds  2
TPSA  51.75
RO5 Violation  0