3D structure for 5-(4-METHOXYBIPHENYL-3-YL)-1,2,5-THIADIAZOLIDIN-3-ONE 1,1-DIOXIDE (DB08591)

4369451
  -OEChem-10051721233D

36 38  0     1  0  0  0  0  0999 V2000
    2.5501   -0.8673    1.2948 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2336    0.1003    2.1272 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5205   -1.7386    1.8256 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9717    2.7052    0.1063 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1228   -2.4626   -1.7782 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9986   -0.1099   -0.1529 N   0  0  1  0  0  0  0  0  0  0  0  0
    3.6727   -1.8076    0.4260 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2704   -0.9417   -1.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7718    0.6352   -0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4637   -1.8077   -0.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4460   -0.0438   -0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7921    2.0241    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6436    0.6660   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4053    2.7340    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6231    2.0550    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9071   -0.0376   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4943   -0.4854    1.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5390   -0.2665   -1.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7135   -1.1619    1.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7582   -0.9431   -1.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5076    3.1446   -1.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3456   -1.3908   -0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5448   -0.3008   -2.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272   -1.5882   -1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3534   -2.4220    0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4653   -1.1277   -0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3972    3.8161    0.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5473    2.6238    0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0151   -0.3153    2.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0951    0.0759   -2.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1708   -1.5106    2.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2504   -1.1213   -2.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4551    3.6540   -0.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6983    2.2953   -1.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8243    3.8508   -1.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2948   -1.9175   -0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 22  2  0  0  0  0
 19 31  1  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08591

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=C(C=C1N1CC(=O)NS1(=O)=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N2O4S/c1-21-14-8-7-12(11-5-3-2-4-6-11)9-13(14)17-10-15(18)16-22(17,19)20/h2-9H,10H2,1H3,(H,16,18)

> <INCHI_KEY>
IGXKSKWHHHYBFM-UHFFFAOYSA-N

> <FORMULA>
C15H14N2O4S

> <MOLECULAR_WEIGHT>
318.348

> <EXACT_MASS>
318.067427636

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.007754287214259

> <JCHEM_AVERAGE_POLARIZABILITY>
31.54846187845221

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{4-methoxy-[1,1'-biphenyl]-3-yl}-1lambda6,2,5-thiadiazolidine-1,1,3-trione

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
1.2934980873333335

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.074595895013802

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.776658162427838

> <JCHEM_PKA_STRONGEST_BASIC>
-3.953432592774776

> <JCHEM_POLAR_SURFACE_AREA>
75.71000000000001

> <JCHEM_REFRACTIVITY>
81.01880000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.13e-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-(4-METHOXYBIPHENYL-3-YL)-1,2,5-THIADIAZOLIDIN-3-ONE 1,1-DIOXIDE (DB08591)

Structure for 5-(4-METHOXYBIPHENYL-3-YL)-1,2,5-THIADIAZOLIDIN-3-ONE 1,1-DIOXIDE (DB08591)