Drug Information

Drug ID:  NPD586
Drug Name:  LMV-601
Molecular Formula:  C11H16OS2
Canonical SMILES:  [S-]C(=S)O[C@H]1C[C@H]2C[C@@H]1[C@H]1[C@@H]2CCC1
Standard InCHI:  InChI=1S/C11H16OS2/c13-11(14)12-10-5-6-4-9(10)8-3-1-2-7(6)8/h6-10H,1-5H2,(H,13,14)/p-1/t6-,7-,8-,9-,10+/m1/s1
Standard InCHIKey:  PWLXJBSAUKKGCM-IGORNWKESA-M
Max Developmental Stage:  Phase 1
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD586

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 0.7213 NPC29976
Intermediate Similarity 0.7213 NPC150713
Intermediate Similarity 0.7031 NPC83088
Remote Similarity 0.6885 NPC283655
Remote Similarity 0.6885 NPC277917
Remote Similarity 0.6885 NPC178223
Remote Similarity 0.6885 NPC166894
Remote Similarity 0.6885 NPC89069
Remote Similarity 0.6719 NPC230070
Remote Similarity 0.6719 NPC9880
Remote Similarity 0.6719 NPC87828
Remote Similarity 0.6615 NPC66145
Remote Similarity 0.625 NPC168596
Remote Similarity 0.625 NPC94632
Remote Similarity 0.619 NPC32222
Remote Similarity 0.619 NPC202146
Remote Similarity 0.6176 NPC236099
Remote Similarity 0.6176 NPC249078
Remote Similarity 0.6176 NPC209686
Remote Similarity 0.6076 NPC314496
Remote Similarity 0.6029 NPC95804
Remote Similarity 0.6029 NPC185547
Remote Similarity 0.6 NPC3025
Remote Similarity 0.6 NPC477603
Remote Similarity 0.5972 NPC474756
Remote Similarity 0.5915 NPC44122
Remote Similarity 0.589 NPC477820
Remote Similarity 0.5882 NPC84218
Remote Similarity 0.5857 NPC118937
Remote Similarity 0.5857 NPC167995
Remote Similarity 0.5857 NPC159654
Remote Similarity 0.5857 NPC281540
Remote Similarity 0.5846 NPC300189
Remote Similarity 0.5833 NPC475172
Remote Similarity 0.5811 NPC251201
Remote Similarity 0.5811 NPC232925
Remote Similarity 0.5811 NPC63588
Remote Similarity 0.5797 NPC148174
Remote Similarity 0.5797 NPC218585
Remote Similarity 0.5797 NPC71460
Remote Similarity 0.5789 NPC477508
Remote Similarity 0.5789 NPC475458
Remote Similarity 0.5775 NPC41577
Remote Similarity 0.5775 NPC473276
Remote Similarity 0.5775 NPC474380
Remote Similarity 0.5733 NPC473552
Remote Similarity 0.5733 NPC477822
Remote Similarity 0.5733 NPC323900
Remote Similarity 0.5733 NPC477823
Remote Similarity 0.5733 NPC478103
Remote Similarity 0.5733 NPC324984
Remote Similarity 0.5733 NPC477821
Remote Similarity 0.5714 NPC131584
Remote Similarity 0.5714 NPC139765
Remote Similarity 0.5714 NPC478105
Remote Similarity 0.5714 NPC114891
Remote Similarity 0.5714 NPC313185
Remote Similarity 0.5694 NPC142712
Remote Similarity 0.5692 NPC53209
Remote Similarity 0.5672 NPC291147
Remote Similarity 0.5672 NPC119425
Remote Similarity 0.5658 NPC153719
Remote Similarity 0.5658 NPC470610
Remote Similarity 0.5641 NPC470145
Remote Similarity 0.5634 NPC69149
Remote Similarity 0.5625 NPC269333
Remote Similarity 0.5625 NPC329871
Remote Similarity 0.5616 NPC48079
Remote Similarity 0.5616 NPC473230
Remote Similarity 0.5616 NPC475884
Remote Similarity 0.5616 NPC63190
Remote Similarity 0.5616 NPC308522
Remote Similarity 0.5616 NPC74885
Remote Similarity 0.5606 NPC471269
Remote Similarity 0.56 NPC282454
Remote Similarity 0.56 NPC133873

Drug Structure

External Identifiers

TTD   DIB015187
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  227.06
ALogP  0.5928
MLogP  2.34
XLogP  3.046
HDA  1
HBD  0
Rotatable Bonds  3
TPSA  41.32
RO5 Violation  0