3D structure for THIOPHENE-2,5-DISULFONIC ACID 2-AMIDE-5-(4-METHYL-BENZYLAMIDE) (DB07363)

444607
  -OEChem-10051721013D

35 36  0     0  0  0  0  0  0999 V2000
   -2.7967    1.3854    0.2745 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689    1.4883    0.8393 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9358    1.6345    0.2900 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562    2.3576    1.3486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6248    1.5171   -0.9084 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7393    2.3150   -0.7190 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8037    2.1898    1.6310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9999   -0.1863    0.9174 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5192    0.0246    0.4256 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8327   -1.3371   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1258    1.4838   -0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4405   -1.8711   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2987    1.5876   -0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6403    1.5541   -1.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7832    1.6152   -1.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7630   -2.0669    1.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8155   -2.1750   -1.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1641   -2.8706   -0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5393   -2.5667    1.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4867   -2.6749   -1.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5565   -3.4042   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1651   -1.0610   -1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5107   -2.1308    0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7612   -0.3488    1.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2497    1.5605   -2.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3953    1.6745   -2.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2323   -1.8556    2.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3309   -2.0275   -2.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0544   -2.7184    2.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9636   -2.9085   -2.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1300   -2.9875   -0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0907   -3.1434    0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5398   -4.4947   -0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0833   -0.5623    1.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6735   -0.4843   -0.4542 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  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 19  1  0  0  0  0
 16 27  1  0  0  0  0
 17 20  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07363

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC=C(CNS(=O)(=O)C2=CC=C(S2)S(N)(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N2O4S3/c1-9-2-4-10(5-3-9)8-14-21(17,18)12-7-6-11(19-12)20(13,15)16/h2-7,14H,8H2,1H3,(H2,13,15,16)

> <INCHI_KEY>
GUNRMHMEAWSZQE-UHFFFAOYSA-N

> <FORMULA>
C12H14N2O4S3

> <MOLECULAR_WEIGHT>
346.446

> <EXACT_MASS>
346.011569016

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0665322393595346

> <JCHEM_AVERAGE_POLARIZABILITY>
33.51343140452836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N2-[(4-methylphenyl)methyl]thiophene-2,5-disulfonamide

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
1.759311824

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.557266978069439

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.169710608450933

> <JCHEM_POLAR_SURFACE_AREA>
106.32999999999998

> <JCHEM_REFRACTIVITY>
80.34989999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

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 THIOPHENE-2,5-DISULFONIC ACID 2-AMIDE-5-(4-METHYL-BENZYLAMIDE) (DB07363)

Structure for THIOPHENE-2,5-DISULFONIC ACID 2-AMIDE-5-(4-METHYL-BENZYLAMIDE) (DB07363)