3D structure for N-[5-(ETHYLSULFONYL)-2-METHOXYPHENYL]-5-[3-(2-PYRIDINYL)PHENYL]-1,3-OXAZOL-2-AMINE (DB07334)

4369497
  -OEChem-10051721003D

52 55  0     0  0  0  0  0  0999 V2000
    5.4656    2.2501    0.5397 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2771   -1.4758    0.2923 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4123    2.8620    1.3372 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8490    2.3258    0.9891 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0627   -3.4144   -0.3210 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0170   -1.5546    0.2035 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7647    0.4125   -0.3889 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3879    1.2589    0.9859 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0440    0.5746    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4088    2.9699   -1.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3834   -1.1606    0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7090    0.1747    0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424   -0.3638    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3708   -2.1022   -0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7058   -1.7023   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7533    4.4421   -1.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5900   -0.9387    0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8897   -0.8302    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2194   -0.5357    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9508   -0.4277    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6261   -0.0380   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8785   -2.2291    0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5930    0.6055   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2393   -1.7181    0.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0261    0.5063   -0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2031   -2.6187    0.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7976   -3.8177   -1.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6117    0.5897   -1.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6397    1.5095   -1.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3906    2.1416    0.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0426    2.3041   -0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1197    2.4270   -1.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3980    2.8245   -1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9482    0.9136    0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0876   -0.0731   -0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4889   -2.4275   -0.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7097    4.8655   -2.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0545    4.9983   -0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7617    4.6047   -0.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9098   -2.5513    0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4135    0.9717   -0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0984   -2.9582    0.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241    1.5512   -0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2665   -2.0375    0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4281   -3.6233    1.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6837   -3.6707   -2.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9503   -3.2611   -2.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5465   -4.8819   -1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2916   -0.0340   -2.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1262    1.6070   -2.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6672    2.7371    1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8418    3.0276   -0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  5 14  1  0  0  0  0
  5 27  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  6 40  1  0  0  0  0
  7 18  2  0  0  0  0
  7 23  1  0  0  0  0
  8 25  1  0  0  0  0
  8 30  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 34  1  0  0  0  0
 13 15  2  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 41  1  0  0  0  0
 22 26  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 26  2  0  0  0  0
 24 44  1  0  0  0  0
 25 28  2  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 29  1  0  0  0  0
 28 49  1  0  0  0  0
 29 31  2  0  0  0  0
 29 50  1  0  0  0  0
 30 31  1  0  0  0  0
 30 51  1  0  0  0  0
 31 52  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07334

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCS(=O)(=O)C1=CC=C(OC)C(NC2=NC=C(O2)C2=CC=CC(=C2)C2=CC=CC=N2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H21N3O4S/c1-3-31(27,28)18-10-11-21(29-2)20(14-18)26-23-25-15-22(30-23)17-8-6-7-16(13-17)19-9-4-5-12-24-19/h4-15H,3H2,1-2H3,(H,25,26)

> <INCHI_KEY>
HTIZPBXCJPQDEM-UHFFFAOYSA-N

> <FORMULA>
C23H21N3O4S

> <MOLECULAR_WEIGHT>
435.496

> <EXACT_MASS>
435.125276865

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.002367692275097656

> <JCHEM_AVERAGE_POLARIZABILITY>
45.21329446472618

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[5-(ethanesulfonyl)-2-methoxyphenyl]-5-[3-(pyridin-2-yl)phenyl]-1,3-oxazol-2-amine

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
3.613577176333334

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.719432061533695

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.086450999672314

> <JCHEM_PKA_STRONGEST_BASIC>
4.375369953177657

> <JCHEM_POLAR_SURFACE_AREA>
94.32000000000001

> <JCHEM_REFRACTIVITY>
117.48030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.69e-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 N-[5-(ETHYLSULFONYL)-2-METHOXYPHENYL]-5-[3-(2-PYRIDINYL)PHENYL]-1,3-OXAZOL-2-AMINE (DB07334)

Structure for N-[5-(ETHYLSULFONYL)-2-METHOXYPHENYL]-5-[3-(2-PYRIDINYL)PHENYL]-1,3-OXAZOL-2-AMINE (DB07334)