3D structure for 4-[4-(4-Fluorophenyl)-2-[4-[(R)-methylsulfinyl]phenyl]-1H-imidazol-5-yl]pyridine (DB08521)

40467016
  -OEChem-02092011313D

43 46  0     1  0  0  0  0  0999 V2000
    7.0213    0.4247   -0.2777 S   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7828    3.4610    0.2935 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5410   -0.9774   -0.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3502   -1.1239   -0.1333 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1753    1.0871   -0.0201 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9318   -3.9044   -0.1270 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9887   -0.8569   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.5139   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0089    0.0736   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4486    0.1577   -0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2872    1.2743    0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9906   -1.8933   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0655    1.2709   -0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236   -0.8742    0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1639    1.0814    1.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5914    2.2060   -0.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2323    0.3200   -0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4573    1.3522   -0.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6155   -0.7931    0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9420   -1.9278   -1.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0085   -2.8633    0.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3447    1.8201    1.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7722    2.9447   -0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6488    2.7517    0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8827   -2.9448   -1.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9909   -3.8386    0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2582    1.2583    1.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7684   -2.0424   -0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4801    2.0851   -1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7749   -1.7485    0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9427    0.3666    1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9199    2.3678   -1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9236    2.2257   -1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969   -1.6061    0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9603   -1.1936   -1.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2859   -2.8703    1.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0267    1.6714    2.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0096    3.6698   -1.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6457   -3.0168   -1.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0486   -4.6174    1.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3310    1.3698    1.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8210    0.6626    2.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7941    2.2470    1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 17  1  0  0  0  0
  1 27  1  0  0  0  0
  2 24  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 28  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 25  2  0  0  0  0
  6 26  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 20  2  0  0  0  0
 12 21  1  0  0  0  0
 13 18  1  0  0  0  0
 13 29  1  0  0  0  0
 14 19  2  0  0  0  0
 14 30  1  0  0  0  0
 15 22  1  0  0  0  0
 15 31  1  0  0  0  0
 16 23  2  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 25  1  0  0  0  0
 20 35  1  0  0  0  0
 21 26  2  0  0  0  0
 21 36  1  0  0  0  0
 22 24  2  0  0  0  0
 22 37  1  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08521

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[S@@](=O)C1=CC=C(C=C1)C1=NC(=C(N1)C1=CC=NC=C1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)/t27-/m1/s1

> <INCHI_KEY>
CDMGBJANTYXAIV-HHHXNRCGSA-N

> <FORMULA>
C21H16FN3OS

> <MOLECULAR_WEIGHT>
377.435

> <EXACT_MASS>
377.099811044

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.015528906168890867

> <JCHEM_AVERAGE_POLARIZABILITY>
39.995482543307375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[4-(4-fluorophenyl)-2-{4-[(R)-methanesulfinyl]phenyl}-1H-imidazol-5-yl]pyridine

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
3.138292363333334

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.852060593215088

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.908503024404016

> <JCHEM_PKA_STRONGEST_BASIC>
5.1631557174957035

> <JCHEM_POLAR_SURFACE_AREA>
58.64

> <JCHEM_REFRACTIVITY>
116.31340000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(2,6-dichlorophenyl)-2-{[3-(hydroxymethyl)phenyl]amino}-8-methylpyrido[2,3-d]pyrimidin-7-one

> <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 4-[4-(4-Fluorophenyl)-2-[4-[(R)-methylsulfinyl]phenyl]-1H-imidazol-5-yl]pyridine (DB08521)

Structure for 4-[4-(4-Fluorophenyl)-2-[4-[(R)-methylsulfinyl]phenyl]-1H-imidazol-5-yl]pyridine (DB08521)