3D structure for Devimistat (DB12109)

24770514
  -OEChem-10051722403D

54 55  0     1  0  0  0  0  0999 V2000
    2.4845    0.8680   -0.0991 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6534    2.1135    1.3739 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7896   -4.2499   -1.5939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3018   -3.3928    0.4449 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2520    0.6606    1.2426 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1314   -0.8235    1.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5758   -1.7572    0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0642    1.3406    0.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5527   -3.2109    1.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1200    1.3120    1.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0343   -4.1670    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9725    0.6837    0.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2282    0.8042    0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3573    0.7235    0.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4832   -3.8783   -0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6870    1.0641   -0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6413   -0.2583   -0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9798    1.9786    0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8059   -0.1466   -1.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1444    2.0901   -0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8307    1.1166    0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7766    1.3280   -1.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5573    1.0276   -1.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0640    1.4327    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0099    1.6442   -2.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1536    1.6965   -1.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6300    1.2101    2.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1043   -1.2041    1.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912   -0.9018    2.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4360   -1.4368    0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1846   -1.7032   -0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4493    0.8642   -0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1423    2.3888    0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0299   -3.2754    1.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5737   -3.5320    1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7526    1.8615    2.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3536    0.2955    2.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240   -5.1978    0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5563   -4.0993   -0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9691    1.4434    1.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9847   -0.2912    1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4867   -0.1310    1.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6612    0.4047   -0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0664   -1.1797   -0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6693    2.8152    0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1278   -0.9741   -2.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7294    3.0046   -0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7755    0.9105    1.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8937    1.2926   -2.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4640    1.1146   -2.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7304   -4.0740   -1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9547    1.4728    0.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0798    1.8502   -3.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1138    1.9427   -1.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 51  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 15  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 19  1  0  0  0  0
 17 44  1  0  0  0  0
 18 20  2  0  0  0  0
 18 45  1  0  0  0  0
 19 23  2  0  0  0  0
 19 46  1  0  0  0  0
 20 23  1  0  0  0  0
 20 47  1  0  0  0  0
 21 24  1  0  0  0  0
 21 48  1  0  0  0  0
 22 25  2  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 26  2  0  0  0  0
 24 52  1  0  0  0  0
 25 26  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12109

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZYRLHJIMTROTBO-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
OC(=O)CCCCC(CCSCC1=CC=CC=C1)SCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H28O2S2/c23-22(24)14-8-7-13-21(26-18-20-11-5-2-6-12-20)15-16-25-17-19-9-3-1-4-10-19/h1-6,9-12,21H,7-8,13-18H2,(H,23,24)

> <INCHI_KEY>
ZYRLHJIMTROTBO-UHFFFAOYSA-N

> <FORMULA>
C22H28O2S2

> <MOLECULAR_WEIGHT>
388.58

> <EXACT_MASS>
388.15307249

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
45.88325998433263

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,8-bis(benzylsulfanyl)octanoic acid

> <ALOGPS_LOGP>
5.59

> <JCHEM_LOGP>
6.218211861666666

> <ALOGPS_LOGS>
-6.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.4699601477291555

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
114.5622

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.99e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,8-bis(benzylsulfanyl)octanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for Devimistat (DB12109)

Structure for Devimistat (DB12109)