Drug Information

Drug ID:  NPD1222
Drug Name:  S-14080
Molecular Formula:  C14H11NOS
Canonical SMILES:  O=C(c1ccc2c(c1)SCN2)c1ccccc1
Standard InCHI:  InChI=1S/C14H11NOS/c16-14(10-4-2-1-3-5-10)11-6-7-12-13(8-11)17-9-15-12/h1-8,15H,9H2
Standard InCHIKey:  BSJCMEIUFYPGNL-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1222

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 0.7794 NPC226143
Intermediate Similarity 0.7376 NPC268534
Intermediate Similarity 0.7347 NPC130655
Intermediate Similarity 0.731 NPC209389
Intermediate Similarity 0.7273 NPC192533
Intermediate Similarity 0.7226 NPC57051
Intermediate Similarity 0.7143 NPC472245
Intermediate Similarity 0.7113 NPC279385
Intermediate Similarity 0.7113 NPC179605
Intermediate Similarity 0.7103 NPC470343
Intermediate Similarity 0.7103 NPC472244
Intermediate Similarity 0.7083 NPC254698
Intermediate Similarity 0.7063 NPC257490
Intermediate Similarity 0.7063 NPC103292
Intermediate Similarity 0.7013 NPC471164
Remote Similarity 0.6968 NPC472241
Remote Similarity 0.6959 NPC150863
Remote Similarity 0.6923 NPC291962
Remote Similarity 0.6923 NPC177684
Remote Similarity 0.6913 NPC314431
Remote Similarity 0.6913 NPC280807
Remote Similarity 0.6879 NPC470822
Remote Similarity 0.6875 NPC161956
Remote Similarity 0.6875 NPC258531
Remote Similarity 0.6875 NPC112373
Remote Similarity 0.6835 NPC472242
Remote Similarity 0.6824 NPC322433
Remote Similarity 0.6815 NPC38262
Remote Similarity 0.6815 NPC478040
Remote Similarity 0.6788 NPC172170
Remote Similarity 0.6772 NPC136002
Remote Similarity 0.6732 NPC162417
Remote Similarity 0.6732 NPC316104
Remote Similarity 0.6731 NPC472243
Remote Similarity 0.6688 NPC2823
Remote Similarity 0.6582 NPC471574
Remote Similarity 0.6579 NPC477432
Remote Similarity 0.6579 NPC194562
Remote Similarity 0.6569 NPC328877
Remote Similarity 0.6554 NPC39818
Remote Similarity 0.6527 NPC76982
Remote Similarity 0.6524 NPC314223
Remote Similarity 0.6503 NPC300596
Remote Similarity 0.6503 NPC237649
Remote Similarity 0.6471 NPC187231
Remote Similarity 0.6429 NPC314098
Remote Similarity 0.6415 NPC207554
Remote Similarity 0.641 NPC253476
Remote Similarity 0.6369 NPC173295
Remote Similarity 0.6358 NPC314186
Remote Similarity 0.6347 NPC295021
Remote Similarity 0.6337 NPC115232
Remote Similarity 0.6319 NPC313850
Remote Similarity 0.6312 NPC242933
Remote Similarity 0.628 NPC478039
Remote Similarity 0.6266 NPC300299
Remote Similarity 0.6265 NPC473329
Remote Similarity 0.625 NPC181390
Remote Similarity 0.6244 NPC471741
Remote Similarity 0.6211 NPC315051
Remote Similarity 0.6173 NPC43477
Remote Similarity 0.6158 NPC252572
Remote Similarity 0.6149 NPC83214
Remote Similarity 0.6149 NPC469560
Remote Similarity 0.6148 NPC291070
Remote Similarity 0.6148 NPC246757
Remote Similarity 0.6145 NPC284775
Remote Similarity 0.6129 NPC72473
Remote Similarity 0.6129 NPC307437
Remote Similarity 0.6129 NPC58827
Remote Similarity 0.6127 NPC293458
Remote Similarity 0.6127 NPC469741
Remote Similarity 0.6127 NPC214106
Remote Similarity 0.6114 NPC214960
Remote Similarity 0.6114 NPC279527
Remote Similarity 0.6093 NPC150323
Remote Similarity 0.6092 NPC328270
Remote Similarity 0.609 NPC176858
Remote Similarity 0.6084 NPC434
Remote Similarity 0.6076 NPC207428
Remote Similarity 0.6076 NPC40364
Remote Similarity 0.6074 NPC470301
Remote Similarity 0.6061 NPC130797
Remote Similarity 0.6059 NPC161108
Remote Similarity 0.6057 NPC71132
Remote Similarity 0.6054 NPC474259
Remote Similarity 0.6054 NPC23476
Remote Similarity 0.6054 NPC477415
Remote Similarity 0.6053 NPC475915
Remote Similarity 0.6051 NPC473417
Remote Similarity 0.6047 NPC123241
Remote Similarity 0.6047 NPC61013
Remote Similarity 0.6045 NPC472118
Remote Similarity 0.6045 NPC191444
Remote Similarity 0.6025 NPC471123
Remote Similarity 0.6022 NPC103119
Remote Similarity 0.6012 NPC193410
Remote Similarity 0.6012 NPC36495
Remote Similarity 0.6011 NPC470317
Remote Similarity 0.6 NPC117032
Remote Similarity 0.6 NPC151635
Remote Similarity 0.5989 NPC223595
Remote Similarity 0.5989 NPC167724
Remote Similarity 0.5989 NPC224970
Remote Similarity 0.5989 NPC324091
Remote Similarity 0.5989 NPC470971
Remote Similarity 0.5987 NPC328590
Remote Similarity 0.5978 NPC477003
Remote Similarity 0.5977 NPC248117
Remote Similarity 0.5976 NPC144691
Remote Similarity 0.5966 NPC42372
Remote Similarity 0.5957 NPC476460
Remote Similarity 0.5955 NPC471943
Remote Similarity 0.5951 NPC319645
Remote Similarity 0.5946 NPC133003
Remote Similarity 0.5944 NPC167336
Remote Similarity 0.5943 NPC253667
Remote Similarity 0.5943 NPC35510
Remote Similarity 0.5934 NPC475094
Remote Similarity 0.5931 NPC302790
Remote Similarity 0.5922 NPC292265
Remote Similarity 0.592 NPC276085
Remote Similarity 0.5918 NPC88115
Remote Similarity 0.5915 NPC130251
Remote Similarity 0.5912 NPC126458
Remote Similarity 0.5909 NPC271797
Remote Similarity 0.5909 NPC21174
Remote Similarity 0.5904 NPC268966
Remote Similarity 0.5897 NPC106757
Remote Similarity 0.5897 NPC205946
Remote Similarity 0.5895 NPC304203
Remote Similarity 0.589 NPC287358
Remote Similarity 0.5885 NPC272483
Remote Similarity 0.5879 NPC301760
Remote Similarity 0.5862 NPC55529
Remote Similarity 0.5862 NPC79618
Remote Similarity 0.5862 NPC222029
Remote Similarity 0.5856 NPC293216
Remote Similarity 0.5856 NPC470548
Remote Similarity 0.5852 NPC282339
Remote Similarity 0.5852 NPC99632
Remote Similarity 0.5848 NPC148592
Remote Similarity 0.5838 NPC470205
Remote Similarity 0.5833 NPC318183
Remote Similarity 0.5829 NPC160381
Remote Similarity 0.5829 NPC474492
Remote Similarity 0.5829 NPC80681
Remote Similarity 0.5823 NPC145754
Remote Similarity 0.582 NPC313293
Remote Similarity 0.5819 NPC265100
Remote Similarity 0.5816 NPC75496
Remote Similarity 0.5815 NPC477042
Remote Similarity 0.5813 NPC316746
Remote Similarity 0.5812 NPC477414
Remote Similarity 0.5812 NPC221726
Remote Similarity 0.5812 NPC225622
Remote Similarity 0.581 NPC70949
Remote Similarity 0.5808 NPC58268
Remote Similarity 0.5808 NPC114033
Remote Similarity 0.5808 NPC101130
Remote Similarity 0.5808 NPC129412
Remote Similarity 0.5801 NPC177261
Remote Similarity 0.58 NPC113099
Remote Similarity 0.5796 NPC474926
Remote Similarity 0.5795 NPC472102
Remote Similarity 0.5795 NPC309531
Remote Similarity 0.5793 NPC122553
Remote Similarity 0.5789 NPC229477
Remote Similarity 0.5784 NPC191415
Remote Similarity 0.578 NPC251391
Remote Similarity 0.5778 NPC471778
Remote Similarity 0.5778 NPC30445
Remote Similarity 0.5776 NPC53044
Remote Similarity 0.5769 NPC248862
Remote Similarity 0.5769 NPC469529
Remote Similarity 0.5769 NPC328611
Remote Similarity 0.5769 NPC475594
Remote Similarity 0.5767 NPC316405
Remote Similarity 0.5763 NPC176983
Remote Similarity 0.5763 NPC286871
Remote Similarity 0.5763 NPC472121
Remote Similarity 0.5758 NPC134825
Remote Similarity 0.5756 NPC471655
Remote Similarity 0.5753 NPC117027
Remote Similarity 0.5752 NPC229353
Remote Similarity 0.5751 NPC102592
Remote Similarity 0.5751 NPC79356
Remote Similarity 0.5746 NPC262338
Remote Similarity 0.5746 NPC6982
Remote Similarity 0.5745 NPC469359
Remote Similarity 0.5739 NPC474791
Remote Similarity 0.5738 NPC471743
Remote Similarity 0.5738 NPC264482
Remote Similarity 0.5738 NPC203202
Remote Similarity 0.5738 NPC475607
Remote Similarity 0.5737 NPC83111
Remote Similarity 0.5734 NPC291610
Remote Similarity 0.5732 NPC226794
Remote Similarity 0.573 NPC283810
Remote Similarity 0.573 NPC204867

Drug Structure

External Identifiers

TTD   DIB000671
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  241.06
ALogP  -0.0881
MLogP  2.67
XLogP  4.138
HDA  2
HBD  1
Rotatable Bonds  2
TPSA  54.4
RO5 Violation  0