Drug Information

Drug ID:  NPD908
Drug Name:  
Molecular Formula:  C12H26O4S
Canonical SMILES:  CCCCCCCCCCCCOS(=O)(=O)[O-]
Standard InCHI:  InChI=1S/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15)/p-1
Standard InCHIKey:  MOTZDAYCYVMXPC-UHFFFAOYSA-M
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD908

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
High Similarity 1.0 NPC272426
High Similarity 0.9355 NPC474120
High Similarity 0.9355 NPC474089
Intermediate Similarity 0.8276 NPC474048
Intermediate Similarity 0.7778 NPC469712
Intermediate Similarity 0.7778 NPC473568
Intermediate Similarity 0.7778 NPC469714
Intermediate Similarity 0.7436 NPC474126
Intermediate Similarity 0.7436 NPC474125
Intermediate Similarity 0.7273 NPC236797
Intermediate Similarity 0.7273 NPC112242
Intermediate Similarity 0.7273 NPC147096
Intermediate Similarity 0.7273 NPC185041
Intermediate Similarity 0.7273 NPC163556
Intermediate Similarity 0.7273 NPC24506
Intermediate Similarity 0.7273 NPC225783
Intermediate Similarity 0.7059 NPC126915
Remote Similarity 0.6944 NPC301398
Remote Similarity 0.6944 NPC223374
Remote Similarity 0.6944 NPC196442
Remote Similarity 0.6944 NPC86545
Remote Similarity 0.6857 NPC319034
Remote Similarity 0.6857 NPC193062
Remote Similarity 0.6857 NPC205141
Remote Similarity 0.6857 NPC12231
Remote Similarity 0.6857 NPC139131
Remote Similarity 0.6857 NPC272998
Remote Similarity 0.6857 NPC181516
Remote Similarity 0.6857 NPC291158
Remote Similarity 0.6857 NPC1748
Remote Similarity 0.6857 NPC72324
Remote Similarity 0.6857 NPC66124
Remote Similarity 0.6857 NPC185538
Remote Similarity 0.6857 NPC147054
Remote Similarity 0.6857 NPC152759
Remote Similarity 0.6757 NPC474914
Remote Similarity 0.6757 NPC474392
Remote Similarity 0.6667 NPC279895
Remote Similarity 0.6667 NPC139569
Remote Similarity 0.6667 NPC286498
Remote Similarity 0.6579 NPC74352
Remote Similarity 0.6579 NPC128996
Remote Similarity 0.6571 NPC122962
Remote Similarity 0.6571 NPC267243
Remote Similarity 0.65 NPC152008
Remote Similarity 0.6486 NPC97967
Remote Similarity 0.641 NPC197039
Remote Similarity 0.6341 NPC53541
Remote Similarity 0.6316 NPC80641
Remote Similarity 0.625 NPC219536
Remote Similarity 0.625 NPC31551
Remote Similarity 0.6207 NPC171090
Remote Similarity 0.6154 NPC177022
Remote Similarity 0.6111 NPC40965
Remote Similarity 0.6098 NPC250028
Remote Similarity 0.6098 NPC256163
Remote Similarity 0.6098 NPC40597
Remote Similarity 0.6098 NPC149299
Remote Similarity 0.6 NPC110884
Remote Similarity 0.6 NPC305660
Remote Similarity 0.6 NPC54980
Remote Similarity 0.6 NPC22903
Remote Similarity 0.6 NPC201622
Remote Similarity 0.5946 NPC322892
Remote Similarity 0.5909 NPC62014
Remote Similarity 0.5854 NPC221022
Remote Similarity 0.5854 NPC80234
Remote Similarity 0.5854 NPC223249
Remote Similarity 0.5854 NPC471282
Remote Similarity 0.5814 NPC236579
Remote Similarity 0.5814 NPC203531
Remote Similarity 0.5789 NPC283682
Remote Similarity 0.5789 NPC154396
Remote Similarity 0.5758 NPC275462
Remote Similarity 0.5758 NPC213764
Remote Similarity 0.5714 NPC165533
Remote Similarity 0.5714 NPC223195
Remote Similarity 0.5714 NPC159845
Remote Similarity 0.5714 NPC28598
Remote Similarity 0.5714 NPC161097
Remote Similarity 0.5714 NPC159398
Remote Similarity 0.5682 NPC76051
Remote Similarity 0.5641 NPC155872
Remote Similarity 0.5641 NPC156630
Remote Similarity 0.561 NPC316546

Drug Structure

External Identifiers

TTD   DAP001227
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   4329331
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  265.15
ALogP  -4.004
MLogP  2.23
XLogP  4.106
HDA  4
HBD  0
Rotatable Bonds  14
TPSA  74.81
RO5 Violation  1