3D structure for N~2~-(biphenyl-4-ylsulfonyl)-N-hydroxy-N~2~-(2-hydroxyethyl)glycinamide (DB08029)

24178109
  -OEChem-10051721133D

42 43  0     1  0  0  0  0  0999 V2000
   -1.6578   -1.8304   -0.5554 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8883   -2.0350   -1.9736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8115   -2.9453    0.3608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1188   -0.6265    1.3488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8381    1.0751   -1.1063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8284    3.5091    0.0684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6073   -0.4999   -0.0057 N   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6577    2.7460   -0.0348 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7432   -0.3048    1.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032   -1.2256   -0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4758    0.7910   -0.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6852   -1.4260    0.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6116   -0.5485   -1.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9311   -1.0994    1.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6030   -0.2726   -0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9882   -0.9496    0.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9148   -0.0721   -1.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7888    1.5255   -0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9547    0.2216    0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1769    1.5069    0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0357   -0.5871   -0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4800    1.9834    0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3389   -0.1105   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5609    1.1748    0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8815    0.7520    1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8318   -0.6202    1.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2736    0.6225   -1.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6497    1.3775   -0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269   -1.9503    1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0933   -0.3780   -2.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8354   -2.1676    1.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0332   -0.9673    3.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5107   -1.1143    1.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791    0.4545   -2.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3456    2.1503    0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8805   -1.5915   -0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8567   -1.1469    1.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7914    3.1978    0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6530    2.9840    1.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1807   -0.7400   -0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5755    1.5458    0.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1159    3.2622    0.9637 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  7  1  0  0  0  0
  1 10  1  0  0  0  0
  4 14  1  0  0  0  0
  4 37  1  0  0  0  0
  5 18  2  0  0  0  0
  6  8  1  0  0  0  0
  6 42  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 38  1  0  0  0  0
  9 14  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 18  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 13 17  2  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  2  0  0  0  0
 21 36  1  0  0  0  0
 22 24  2  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08029

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCCN(CC(=O)NO)S(=O)(=O)C1=CC=C(C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N2O5S/c19-11-10-18(12-16(20)17-21)24(22,23)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9,19,21H,10-12H2,(H,17,20)

> <INCHI_KEY>
QQDWEVONJRXVDB-UHFFFAOYSA-N

> <FORMULA>
C16H18N2O5S

> <MOLECULAR_WEIGHT>
350.39

> <EXACT_MASS>
350.093642386

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.017758295056390688

> <JCHEM_AVERAGE_POLARIZABILITY>
34.95855487982674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-hydroxy-2-[N-(2-hydroxyethyl)[1,1'-biphenyl]-4-sulfonamido]acetamide

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
0.6516110343333331

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.521713650629021

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.742817104708383

> <JCHEM_PKA_STRONGEST_BASIC>
-2.561978427986788

> <JCHEM_POLAR_SURFACE_AREA>
106.94

> <JCHEM_REFRACTIVITY>
89.10920000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.27e-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~2~-(biphenyl-4-ylsulfonyl)-N-hydroxy-N~2~-(2-hydroxyethyl)glycinamide (DB08029)

Structure for N~2~-(biphenyl-4-ylsulfonyl)-N-hydroxy-N~2~-(2-hydroxyethyl)glycinamide (DB08029)