3D structure for 5'-ACETYL-4-{[(2,4-DIMETHYLPHENYL)SULFONYL]AMINO}-2,2'-BITHIOPHENE-5-CARBOXYLIC ACID (DB08556)

9543496
  -OEChem-10051721233D

45 47  0     0  0  0  0  0  0999 V2000
   -2.6964    0.1783   -1.4911 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1602    3.0724    0.6359 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9531   -0.7635    0.1932 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6724    0.1290   -2.5255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0846    0.4139   -1.8625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6885    3.8445    0.5777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9698    5.1759    1.2085 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0526   -2.9181    0.2310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2340    1.3075   -0.2984 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6262   -1.3186   -0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5553   -1.6023    0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9039    1.7138   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6178   -2.2359   -0.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4761   -2.8033    1.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3966    1.4706    0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2078    0.8560   -0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4677   -3.7206    0.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5366    2.9471    0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5386   -3.4369   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6475   -0.6418    0.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7008    0.9183   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3823   -5.0049    1.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8778    1.5930   -0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6411   -0.5926   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0020    0.7178   -0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3497    4.0725    0.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4709   -1.7521    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -1.6203   -0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9654    1.9646    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8833   -2.0521   -1.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1973   -3.0300    1.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1565   -0.1566   -0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7481   -4.1432   -0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2725    0.3607    0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4026   -0.6099   -0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1716   -0.9564    1.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3786   -5.3641    1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9169   -5.7903    0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897   -4.8673    2.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9545    2.6608   -0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0185    1.0479   -0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1873   -1.2125   -1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4547   -2.6050   -0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4052   -0.9706    0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2280    4.6291    0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 21  1  0  0  0  0
  3 24  1  0  0  0  0
  6 26  1  0  0  0  0
  6 45  1  0  0  0  0
  7 26  2  0  0  0  0
  8 27  2  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 20  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  2  0  0  0  0
 13 30  1  0  0  0  0
 14 17  2  0  0  0  0
 14 31  1  0  0  0  0
 15 16  2  0  0  0  0
 15 21  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 17 22  1  0  0  0  0
 18 26  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  2  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 25  1  0  0  0  0
 23 40  1  0  0  0  0
 24 25  2  0  0  0  0
 24 27  1  0  0  0  0
 25 41  1  0  0  0  0
 27 28  1  0  0  0  0
 28 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08556

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=O)C1=CC=C(S1)C1=CC(NS(=O)(=O)C2=CC=C(C)C=C2C)=C(S1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H17NO5S3/c1-10-4-7-17(11(2)8-10)28(24,25)20-13-9-16(27-18(13)19(22)23)15-6-5-14(26-15)12(3)21/h4-9,20H,1-3H3,(H,22,23)

> <INCHI_KEY>
CMHHNHDPPWDNAH-UHFFFAOYSA-N

> <FORMULA>
C19H17NO5S3

> <MOLECULAR_WEIGHT>
435.537

> <EXACT_MASS>
435.026884729

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.2365339141885934

> <JCHEM_AVERAGE_POLARIZABILITY>
43.67931302894516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5'-acetyl-4-(2,4-dimethylbenzenesulfonamido)-[2,2'-bithiophene]-5-carboxylic acid

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
4.169384586666666

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.507811203829159

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8044712808433827

> <JCHEM_PKA_STRONGEST_BASIC>
-7.816181576400538

> <JCHEM_POLAR_SURFACE_AREA>
100.53999999999999

> <JCHEM_REFRACTIVITY>
109.11580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.30e-03 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 5'-ACETYL-4-{[(2,4-DIMETHYLPHENYL)SULFONYL]AMINO}-2,2'-BITHIOPHENE-5-CARBOXYLIC ACID (DB08556)

Structure for 5'-ACETYL-4-{[(2,4-DIMETHYLPHENYL)SULFONYL]AMINO}-2,2'-BITHIOPHENE-5-CARBOXYLIC ACID (DB08556)