3D structure for 2-(1,3-benzodioxol-5-yl)-5-[(3-fluoro-4-methoxybenzyl)sulfanyl]-1,3,4-oxadiazole (DB07014)

2079916
  -OEChem-10051720543D

38 41  0     0  0  0  0  0  0999 V2000
   -1.4542   -2.0469    0.0515 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8293    0.9702   -2.0828 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3497    2.7703    0.0867 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5815    1.8658   -0.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0956   -1.0811    0.0216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1075    1.2430    0.3396 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2693   -2.9825   -0.0858 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9264   -3.3102   -0.0635 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3546    1.4104    0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6290    0.8939   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4463   -0.7841   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405    0.5962    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8596   -0.4651   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7484   -1.3117   -0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1200    0.1481    0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7640    3.0519    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3131   -1.6778   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6703   -0.2474    0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8127    0.3784   -0.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7471    0.2799    1.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7962    0.8820    0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1569    0.7470   -0.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0913    0.6485    1.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2792   -2.1700   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0716    0.1913    0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2530    1.0437    0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8651   -0.8677   -0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9140   -2.3858   -0.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0282    3.6083    0.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9804    3.6783   -0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1960    0.2148   -0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1482    0.1449    1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3253    0.2757   -1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2079    0.1001    2.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5831    0.7526    2.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9405   -0.4627    1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9904   -0.3890   -0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0681    0.6391    0.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 24  1  0  0  0  0
  6 21  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  2  0  0  0  0
  8 24  2  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 22  1  0  0  0  0
 19 33  1  0  0  0  0
 20 23  2  0  0  0  0
 20 34  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 35  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07014

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(F)C=C(CSC2=NN=C(O2)C2=CC3=C(OCO3)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H13FN2O4S/c1-21-13-4-2-10(6-12(13)18)8-25-17-20-19-16(24-17)11-3-5-14-15(7-11)23-9-22-14/h2-7H,8-9H2,1H3

> <INCHI_KEY>
TUTZKAQTSPMEBI-UHFFFAOYSA-N

> <FORMULA>
C17H13FN2O4S

> <MOLECULAR_WEIGHT>
360.36

> <EXACT_MASS>
360.058005809

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
8.559109484408329e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
36.18131374533395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2H-1,3-benzodioxol-5-yl)-5-{[(3-fluoro-4-methoxyphenyl)methyl]sulfanyl}-1,3,4-oxadiazole

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
3.520882224333333

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0396793224632415

> <JCHEM_POLAR_SURFACE_AREA>
66.61000000000001

> <JCHEM_REFRACTIVITY>
101.4257

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

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 2-(1,3-benzodioxol-5-yl)-5-[(3-fluoro-4-methoxybenzyl)sulfanyl]-1,3,4-oxadiazole (DB07014)

Structure for 2-(1,3-benzodioxol-5-yl)-5-[(3-fluoro-4-methoxybenzyl)sulfanyl]-1,3,4-oxadiazole (DB07014)