3D structure for 1-{3-[(4-pyridin-2-ylpiperazin-1-yl)sulfonyl]phenyl}-3-(1,3-thiazol-2-yl)urea (DB07817)

12087505
  -OEChem-10051721093D

50 53  0     0  0  0  0  0  0999 V2000
    0.7947   -2.8089    1.4136 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7927    2.2952   -0.9330 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0775   -2.4582    2.5137 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4688   -4.0887    1.3742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1391    0.0723    0.8368 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9525   -1.5644    1.2003 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6136    0.5475    0.2921 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8331    1.4470    0.2005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0512   -0.7933   -1.3364 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7090    0.7125   -0.7814 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3564    1.9425    1.1872 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9938   -1.8303    0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3947   -0.1903    1.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1330   -0.8272    0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5127    0.8361    1.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4979    1.5690   -0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1254   -2.6324   -0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2194   -1.7831   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2614   -3.3472   -1.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9806    2.7015   -0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9467   -1.6446   -1.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4658   -3.2087   -2.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5698   -2.3575   -2.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8466    3.7248   -1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6442    2.4620   -0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2053    3.6106   -0.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5917    0.0108   -0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5050    1.6029   -0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2289    3.1566    0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3543    2.8434    1.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5638   -1.7367   -0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4019   -2.8391    0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6333   -0.0034    1.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9454   -0.0636    0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503   -0.9915   -0.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -0.9950    1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8976    0.8126    2.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    1.8345    1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4639   -1.2553    0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1192   -4.0126   -1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    2.7902   -0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1717   -3.7629   -3.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1272   -2.2590   -3.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4642    4.6085   -1.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6943    2.3239    0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8988    4.3954   -1.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5305   -0.7447   -2.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9857    0.5756   -1.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0747    3.8287    0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4010    3.2478    2.5059 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  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2 28  1  0  0  0  0
  2 29  1  0  0  0  0
  5 27  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 16  1  0  0  0  0
  8 25  2  0  0  0  0
  9 21  1  0  0  0  0
  9 27  1  0  0  0  0
  9 47  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 48  1  0  0  0  0
 11 28  2  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 21  2  0  0  0  0
 18 39  1  0  0  0  0
 19 22  1  0  0  0  0
 19 40  1  0  0  0  0
 20 24  1  0  0  0  0
 20 41  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  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 26  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 29 30  2  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07817

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C(NC1=NC=CS1)NC1=CC(=CC=C1)S(=O)(=O)N1CCN(CC1)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N6O3S2/c26-18(23-19-21-8-13-29-19)22-15-4-3-5-16(14-15)30(27,28)25-11-9-24(10-12-25)17-6-1-2-7-20-17/h1-8,13-14H,9-12H2,(H2,21,22,23,26)

> <INCHI_KEY>
NJPVZSIGDRLLTD-UHFFFAOYSA-N

> <FORMULA>
C19H20N6O3S2

> <MOLECULAR_WEIGHT>
444.531

> <EXACT_MASS>
444.103829916

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.13140840782825444

> <JCHEM_AVERAGE_POLARIZABILITY>
45.523902258381

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3-{[4-(pyridin-2-yl)piperazin-1-yl]sulfonyl}phenyl)-3-(1,3-thiazol-2-yl)urea

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
2.373974238785858

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.161011403726864

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.375861101688923

> <JCHEM_PKA_STRONGEST_BASIC>
6.369939174555372

> <JCHEM_POLAR_SURFACE_AREA>
107.52999999999999

> <JCHEM_REFRACTIVITY>
117.39099999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 1-{3-[(4-pyridin-2-ylpiperazin-1-yl)sulfonyl]phenyl}-3-(1,3-thiazol-2-yl)urea (DB07817)

Structure for 1-{3-[(4-pyridin-2-ylpiperazin-1-yl)sulfonyl]phenyl}-3-(1,3-thiazol-2-yl)urea (DB07817)