3D structure for 5-[1-(4-methoxyphenyl)-1H-benzimidazol-6-yl]-1,3,4-oxadiazole-2(3H)-thione (DB07058)

25181321
  -OEChem-10051720553D

35 38  0     0  0  0  0  0  0999 V2000
   -3.4050    4.2383    0.1715 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6149    1.7306    0.0802 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0418    2.2501    0.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1851   -1.7297   -0.0321 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3269   -3.7782   -0.1155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5360    0.5610    0.0248 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8047    1.8905    0.0739 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1753   -1.5569   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6884   -2.8498   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545   -0.7292    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9766   -0.4153    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3607   -0.6169   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352   -3.0728   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0812   -3.0340   -0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9053   -1.9022   -0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3881   -0.9789    0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913    0.5218   -0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2483    0.5355    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3583    0.0222    0.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8615    1.5230   -0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0950    1.2732    0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6477    2.6122    0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7063    3.5053   -0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5673    0.5776    0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297   -3.4987   -0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5139   -4.0285   -0.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9827   -2.0515   -0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6218   -1.9343    1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0023    0.7387   -1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3160   -0.1764    1.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6015    2.4632   -0.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7605    2.2230    0.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5710    4.1645   -0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8634    3.9795    0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5351    3.4104   -1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  2  0  0  0  0
  2 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3 21  1  0  0  0  0
  3 23  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6 18  2  0  0  0  0
  7 22  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 19  1  0  0  0  0
 16 28  1  0  0  0  0
 17 20  2  0  0  0  0
 17 29  1  0  0  0  0
 19 21  2  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07058

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=C(C=C1)N1C=NC2=C1C=C(C=C2)C1=NNC(=S)O1

> <INCHI_IDENTIFIER>
InChI=1S/C16H12N4O2S/c1-21-12-5-3-11(4-6-12)20-9-17-13-7-2-10(8-14(13)20)15-18-19-16(23)22-15/h2-9H,1H3,(H,19,23)

> <INCHI_KEY>
QBVJMUOTMRYUKR-UHFFFAOYSA-N

> <FORMULA>
C16H12N4O2S

> <MOLECULAR_WEIGHT>
324.357

> <EXACT_MASS>
324.068096338

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.7718269234453146

> <JCHEM_AVERAGE_POLARIZABILITY>
33.962563724574764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[1-(4-methoxyphenyl)-1H-1,3-benzodiazol-6-yl]-2,3-dihydro-1,3,4-oxadiazole-2-thione

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
3.4352662829910754

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.4671468547655175

> <JCHEM_PKA_STRONGEST_BASIC>
4.5736037144803925

> <JCHEM_POLAR_SURFACE_AREA>
60.67

> <JCHEM_REFRACTIVITY>
100.24449999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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-[1-(4-methoxyphenyl)-1H-benzimidazol-6-yl]-1,3,4-oxadiazole-2(3H)-thione (DB07058)

Structure for 5-[1-(4-methoxyphenyl)-1H-benzimidazol-6-yl]-1,3,4-oxadiazole-2(3H)-thione (DB07058)