3D structure for {[5-(5-nitro-2-furyl)-1,3,4-oxadiazol-2-yl]thio}acetic acid (DB08098)

2817424
  -OEChem-03271814023D

23 24  0     0  0  0  0  0  0999 V2000
   -3.5170    1.1582    0.0414 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6627    0.4362    0.0175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0044    0.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7139   -2.0324    0.5022 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8068   -1.0935   -0.0476 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2136    1.0180    0.0461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1556   -0.0553   -0.5280 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2403    1.9586    0.0865 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0898    2.3350    0.1022 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9018   -0.2083   -0.0094 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4268   -0.1283   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2397    0.6492    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5230   -1.4990   -0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5576   -0.5851   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9067   -1.7956   -0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7796    1.2195    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8666   -0.6306   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3523   -0.8486   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7055   -2.2062   -0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3658   -2.7731   -0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4376   -1.1081    0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4349   -1.0673   -0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6855   -2.1656    0.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  1  0  0  0  0
  3 16  1  0  0  0  0
  4 18  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
  7 18  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 16  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  2  0  0  0  0
 15 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
M  CHG  2   5  -1  10   1
M  END
> <DATABASE_ID>
DB08098

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CSC1=NN=C(O1)C1=CC=C(O1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H5N3O6S/c12-6(13)3-18-8-10-9-7(17-8)4-1-2-5(16-4)11(14)15/h1-2H,3H2,(H,12,13)

> <INCHI_KEY>
ITBNJCVIFHSKRL-UHFFFAOYSA-N

> <FORMULA>
C8H5N3O6S

> <MOLECULAR_WEIGHT>
271.207

> <EXACT_MASS>
270.989905597

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
23.66616231882198

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[5-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetic acid

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
0.5480941903333334

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0842499750523333

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8295565439626076

> <JCHEM_POLAR_SURFACE_AREA>
132.5

> <JCHEM_REFRACTIVITY>
68.51429999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
\acetic 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 {[5-(5-nitro-2-furyl)-1,3,4-oxadiazol-2-yl]thio}acetic acid (DB08098)

Structure for {[5-(5-nitro-2-furyl)-1,3,4-oxadiazol-2-yl]thio}acetic acid (DB08098)