3D structure for (2S)-2-[(2,1,3-BENZOTHIADIAZOL-4-YLSULFONYL)AMINO]-2-PHENYL-N-PYRIDIN-4-YLACETAMIDE (DB07568)

16214776
  -OEChem-10051721053D

44 47  0     1  0  0  0  0  0999 V2000
   -0.9085    2.7771   -0.1432 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2662    1.4855   -2.2223 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7355    3.1551    0.9960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7062    3.7325   -1.2246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9421   -1.4256   -1.6112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5227    1.3261   -0.8057 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2385   -1.2536    0.4096 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474    1.9558   -1.7432 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0005    1.2570   -0.7504 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3138   -4.0599   -0.0651 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6913    0.1439    0.0515 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1193   -0.3491    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6628    2.2901    0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7637   -0.9307   -0.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7516    1.9535   -0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9472   -0.1575   -0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702   -0.9828    1.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9069    2.2135    1.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    1.5415    0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1525    1.8272    2.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2673    1.4824    1.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2647   -0.6126   -0.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8877   -1.4379    1.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2770   -2.2019    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7349   -1.2528    0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1802   -2.3973    1.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684   -2.9139   -0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1782   -3.3360    1.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028   -3.8295   -1.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4052    0.4102    1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4843    1.1787   -1.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6069    0.3238   -1.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9177   -1.1341    2.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1153    2.4540    2.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2450   -0.7662    1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2510    1.7937    3.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2084    1.1889    2.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9236   -0.4717   -1.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2536   -1.9373    2.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7603   -1.6081    0.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1253   -1.8474    2.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7114   -2.8218   -1.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9195   -3.5359    1.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5314   -4.4203   -1.9383 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 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  5 14  2  0  0  0  0
  6 11  1  0  0  0  0
  6 31  1  0  0  0  0
  7 14  1  0  0  0  0
  7 24  1  0  0  0  0
  7 35  1  0  0  0  0
  8 15  2  0  0  0  0
  9 19  2  0  0  0  0
 10 28  2  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 22  1  0  0  0  0
 16 32  1  0  0  0  0
 17 23  2  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 25  2  0  0  0  0
 22 38  1  0  0  0  0
 23 25  1  0  0  0  0
 23 39  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 40  1  0  0  0  0
 26 28  1  0  0  0  0
 26 41  1  0  0  0  0
 27 29  2  0  0  0  0
 27 42  1  0  0  0  0
 28 43  1  0  0  0  0
 29 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07568

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](NS(=O)(=O)C1=CC=CC2=NSN=C12)(C(=O)NC1=CC=NC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H15N5O3S2/c25-19(21-14-9-11-20-12-10-14)17(13-5-2-1-3-6-13)24-29(26,27)16-8-4-7-15-18(16)23-28-22-15/h1-12,17,24H,(H,20,21,25)/t17-/m0/s1

> <INCHI_KEY>
ADRNPUSZBRQDBG-KRWDZBQOSA-N

> <FORMULA>
C19H15N5O3S2

> <MOLECULAR_WEIGHT>
425.484

> <EXACT_MASS>
425.061630751

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.14952652594442886

> <JCHEM_AVERAGE_POLARIZABILITY>
40.6514241690773

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-(2,1,3-benzothiadiazole-4-sulfonamido)-2-phenyl-N-(pyridin-4-yl)acetamide

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
2.577623881

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.639054888586447

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.635870771854293

> <JCHEM_PKA_STRONGEST_BASIC>
5.617930079978728

> <JCHEM_POLAR_SURFACE_AREA>
113.94

> <JCHEM_REFRACTIVITY>
110.15790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e-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 (2S)-2-[(2,1,3-BENZOTHIADIAZOL-4-YLSULFONYL)AMINO]-2-PHENYL-N-PYRIDIN-4-YLACETAMIDE (DB07568)

Structure for (2S)-2-[(2,1,3-BENZOTHIADIAZOL-4-YLSULFONYL)AMINO]-2-PHENYL-N-PYRIDIN-4-YLACETAMIDE (DB07568)