3D structure for N-oxo-2-[(4-phenylphenyl)sulfonylamino]ethanamide (DB07920)

46937106
  -OEChem-10051721113D

33 34  0     0  0  0  0  0  0999 V2000
    2.2500   -1.9509    0.1605 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648   -2.0574    1.5535 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3024   -3.1319   -0.6909 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3665    0.7916   -0.9494 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090    3.1987    0.7621 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1484   -0.7020   -0.5835 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7391    2.6907    0.1272 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6207   -1.3257    0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9826   -0.3268    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1947   -1.5990   -0.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1343   -0.5531    1.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4963   -1.0995   -1.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1672   -0.0536    1.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3325    0.1918   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1490    0.6474   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5803    1.4410   -0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3859   -0.5572    0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8817    1.9413   -0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6872   -0.0571    0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9351    1.1923   -0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4594    1.3195   -0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1652   -2.1922   -1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7524   -0.3249    2.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1182   -1.3203   -1.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5304    0.5479    1.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2925   -0.7516   -1.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0423    0.6011    1.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3342    1.2296   -0.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7706    2.0380   -1.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2103   -1.5329    0.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0747    2.9141   -1.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5076   -0.6402    0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9483    1.5817   -0.1519 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  8  1  0  0  0  0
  4 21  2  0  0  0  0
  5  7  2  0  0  0  0
  6 15  1  0  0  0  0
  6 26  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 21  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07920

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=NC(=O)CNS(=O)(=O)C1=CC=C(C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12N2O4S/c17-14(16-18)10-15-21(19,20)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9,15H,10H2

> <INCHI_KEY>
OGRPZMQLAVBWPV-UHFFFAOYSA-N

> <FORMULA>
C14H12N2O4S

> <MOLECULAR_WEIGHT>
304.321

> <EXACT_MASS>
304.051777572

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0006926191919931108

> <JCHEM_AVERAGE_POLARIZABILITY>
29.672366173137114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[1,1'-biphenyl]-4-sulfonamido}-N-oxoacetamide

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
1.423441802333333

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.864091888473752

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.159204322117368

> <JCHEM_POLAR_SURFACE_AREA>
92.66999999999999

> <JCHEM_REFRACTIVITY>
75.99850000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic 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 N-oxo-2-[(4-phenylphenyl)sulfonylamino]ethanamide (DB07920)

Structure for N-oxo-2-[(4-phenylphenyl)sulfonylamino]ethanamide (DB07920)