Drug Information

Drug ID:  NPD959
Drug Name:  RP-54745
Molecular Formula:  C13H12ClNOS2
Canonical SMILES:  CC1c2ccccc2CCN1c1ssc(=O)c1Cl
Standard InCHI:  InChI=1S/C13H12ClNOS2/c1-8-10-5-3-2-4-9(10)6-7-15(8)12-11(14)13(16)18-17-12/h2-5,8H,6-7H2,1H3
Standard InCHIKey:  BEJJGVDFQORITE-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD959

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 0.7938 NPC104070
Intermediate Similarity 0.767 NPC470926
Intermediate Similarity 0.7353 NPC258046
Intermediate Similarity 0.7264 NPC473661
Intermediate Similarity 0.713 NPC329430
Intermediate Similarity 0.7115 NPC17497
Intermediate Similarity 0.7115 NPC305602
Intermediate Similarity 0.7113 NPC98976
Intermediate Similarity 0.7054 NPC239854
Intermediate Similarity 0.7041 NPC271642
Intermediate Similarity 0.7037 NPC322040
Remote Similarity 0.6893 NPC474088
Remote Similarity 0.6792 NPC53492
Remote Similarity 0.6752 NPC55529
Remote Similarity 0.6733 NPC12857
Remote Similarity 0.6699 NPC231986
Remote Similarity 0.6667 NPC169016
Remote Similarity 0.6634 NPC325662
Remote Similarity 0.6634 NPC98269
Remote Similarity 0.6609 NPC291610
Remote Similarity 0.6587 NPC316582
Remote Similarity 0.6581 NPC476198
Remote Similarity 0.6581 NPC474695
Remote Similarity 0.6581 NPC167336
Remote Similarity 0.6581 NPC473418
Remote Similarity 0.6549 NPC472258
Remote Similarity 0.6518 NPC256452
Remote Similarity 0.65 NPC299134
Remote Similarity 0.6496 NPC469974
Remote Similarity 0.6442 NPC475573
Remote Similarity 0.6442 NPC475289
Remote Similarity 0.6429 NPC474974
Remote Similarity 0.6429 NPC228515
Remote Similarity 0.6429 NPC71140
Remote Similarity 0.6406 NPC314192
Remote Similarity 0.64 NPC244738
Remote Similarity 0.6373 NPC139658
Remote Similarity 0.6371 NPC246904
Remote Similarity 0.6364 NPC478079
Remote Similarity 0.6348 NPC322598
Remote Similarity 0.6337 NPC113000
Remote Similarity 0.6337 NPC112609
Remote Similarity 0.6337 NPC122327
Remote Similarity 0.6336 NPC79698
Remote Similarity 0.633 NPC473031
Remote Similarity 0.6273 NPC12429
Remote Similarity 0.6262 NPC119677
Remote Similarity 0.625 NPC177684
Remote Similarity 0.625 NPC291962
Remote Similarity 0.6216 NPC470877
Remote Similarity 0.6204 NPC313352
Remote Similarity 0.6202 NPC112373
Remote Similarity 0.6202 NPC258531
Remote Similarity 0.6202 NPC161956
Remote Similarity 0.62 NPC219246
Remote Similarity 0.6186 NPC329375
Remote Similarity 0.6176 NPC473962
Remote Similarity 0.6174 NPC471320
Remote Similarity 0.6174 NPC471319
Remote Similarity 0.6172 NPC264580
Remote Similarity 0.6161 NPC316108
Remote Similarity 0.6161 NPC471307
Remote Similarity 0.6161 NPC78041
Remote Similarity 0.6161 NPC74936
Remote Similarity 0.6161 NPC159178
Remote Similarity 0.6161 NPC209764
Remote Similarity 0.6161 NPC121872
Remote Similarity 0.6161 NPC141139
Remote Similarity 0.6154 NPC290638
Remote Similarity 0.6154 NPC475915
Remote Similarity 0.6154 NPC75496
Remote Similarity 0.6154 NPC257490
Remote Similarity 0.614 NPC291070
Remote Similarity 0.614 NPC246757
Remote Similarity 0.6129 NPC181390
Remote Similarity 0.6111 NPC113099
Remote Similarity 0.6103 NPC126458
Remote Similarity 0.6102 NPC326792
Remote Similarity 0.6102 NPC474582
Remote Similarity 0.6099 NPC130251
Remote Similarity 0.6098 NPC158854
Remote Similarity 0.6087 NPC108339
Remote Similarity 0.6083 NPC275467
Remote Similarity 0.6077 NPC302169
Remote Similarity 0.6077 NPC326232
Remote Similarity 0.6063 NPC473573
Remote Similarity 0.6055 NPC133162
Remote Similarity 0.6047 NPC320656
Remote Similarity 0.604 NPC229235
Remote Similarity 0.6032 NPC57051
Remote Similarity 0.6029 NPC187231
Remote Similarity 0.6018 NPC78154
Remote Similarity 0.6 NPC202613
Remote Similarity 0.6 NPC475013
Remote Similarity 0.6 NPC471310
Remote Similarity 0.6 NPC471309
Remote Similarity 0.6 NPC226143
Remote Similarity 0.6 NPC469330
Remote Similarity 0.5984 NPC471447
Remote Similarity 0.5969 NPC476440
Remote Similarity 0.5968 NPC292758
Remote Similarity 0.5968 NPC24777
Remote Similarity 0.5968 NPC65855
Remote Similarity 0.5966 NPC214200
Remote Similarity 0.5966 NPC228400
Remote Similarity 0.5965 NPC226438
Remote Similarity 0.5962 NPC276699
Remote Similarity 0.5954 NPC27833
Remote Similarity 0.5948 NPC161972
Remote Similarity 0.5948 NPC303045
Remote Similarity 0.5946 NPC203076
Remote Similarity 0.5944 NPC470301
Remote Similarity 0.5942 NPC32858
Remote Similarity 0.5942 NPC194857
Remote Similarity 0.5935 NPC20322
Remote Similarity 0.5915 NPC469560
Remote Similarity 0.5913 NPC108800
Remote Similarity 0.5906 NPC187036
Remote Similarity 0.5906 NPC476048
Remote Similarity 0.5902 NPC67043
Remote Similarity 0.5902 NPC143516
Remote Similarity 0.5896 NPC192533
Remote Similarity 0.5896 NPC217277
Remote Similarity 0.5887 NPC77294
Remote Similarity 0.5887 NPC471123
Remote Similarity 0.5887 NPC164802
Remote Similarity 0.5882 NPC12730
Remote Similarity 0.5876 NPC310758
Remote Similarity 0.5876 NPC238023
Remote Similarity 0.5873 NPC275410
Remote Similarity 0.5868 NPC471317
Remote Similarity 0.5865 NPC291027
Remote Similarity 0.5865 NPC213126
Remote Similarity 0.5865 NPC268534
Remote Similarity 0.5865 NPC84281
Remote Similarity 0.5865 NPC317474
Remote Similarity 0.5865 NPC169485
Remote Similarity 0.5859 NPC33742
Remote Similarity 0.5854 NPC474804
Remote Similarity 0.5854 NPC130898
Remote Similarity 0.5854 NPC45033
Remote Similarity 0.5854 NPC474973
Remote Similarity 0.5842 NPC311343
Remote Similarity 0.5841 NPC30445
Remote Similarity 0.5841 NPC297532
Remote Similarity 0.5833 NPC301760
Remote Similarity 0.5833 NPC279385
Remote Similarity 0.5833 NPC179605
Remote Similarity 0.5827 NPC53044
Remote Similarity 0.5816 NPC66517
Remote Similarity 0.5816 NPC71009
Remote Similarity 0.5814 NPC288232
Remote Similarity 0.5814 NPC101139
Remote Similarity 0.5806 NPC434
Remote Similarity 0.5806 NPC79618
Remote Similarity 0.5806 NPC172170
Remote Similarity 0.5802 NPC220698
Remote Similarity 0.5797 NPC179224
Remote Similarity 0.5789 NPC103292
Remote Similarity 0.5789 NPC176858
Remote Similarity 0.5784 NPC200936
Remote Similarity 0.5784 NPC98880
Remote Similarity 0.5781 NPC296163
Remote Similarity 0.5781 NPC276949
Remote Similarity 0.5781 NPC35850
Remote Similarity 0.5775 NPC325599
Remote Similarity 0.5772 NPC109787
Remote Similarity 0.5769 NPC470544
Remote Similarity 0.5769 NPC315276
Remote Similarity 0.5769 NPC285926
Remote Similarity 0.5769 NPC14672
Remote Similarity 0.5769 NPC313673
Remote Similarity 0.5766 NPC476950
Remote Similarity 0.5764 NPC243162
Remote Similarity 0.5763 NPC25565
Remote Similarity 0.576 NPC473676
Remote Similarity 0.5758 NPC21211
Remote Similarity 0.5753 NPC469537
Remote Similarity 0.5752 NPC471638
Remote Similarity 0.5752 NPC60408
Remote Similarity 0.5748 NPC269340
Remote Similarity 0.5746 NPC39818
Remote Similarity 0.5746 NPC26285
Remote Similarity 0.5745 NPC316104
Remote Similarity 0.5745 NPC162417
Remote Similarity 0.5739 NPC191444
Remote Similarity 0.5736 NPC471318
Remote Similarity 0.5728 NPC95289
Remote Similarity 0.5727 NPC14326
Remote Similarity 0.5726 NPC7067
Remote Similarity 0.5726 NPC473498
Remote Similarity 0.5725 NPC8305
Remote Similarity 0.5725 NPC31651
Remote Similarity 0.5725 NPC268763
Remote Similarity 0.5725 NPC470545
Remote Similarity 0.5725 NPC66177
Remote Similarity 0.5725 NPC192209
Remote Similarity 0.5724 NPC22082
Remote Similarity 0.5724 NPC186284
Remote Similarity 0.5724 NPC471164

Drug Structure

External Identifiers

TTD   DIB000975
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  297.00
ALogP  2.1848
MLogP  2.34
XLogP  4.866
HDA  2
HBD  0
Rotatable Bonds  3
TPSA  70.91
RO5 Violation  0