3D structure for 5-(4-CHLORO-5-PHENYL-3-THIENYL)-1,2,5-THIADIAZOLIDIN-3-ONE 1,1-DIOXIDE (DB07134)

16058639
  -OEChem-10051720573D

29 31  0     1  0  0  0  0  0999 V2000
    0.3626    1.5762    1.0828 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6919    1.2854   -0.2941 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1050   -2.1022   -0.8937 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2763    1.4335   -1.6740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4782    2.3352    0.6819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6233   -1.0492    0.3586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1272   -0.2161    0.3121 N   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3166    0.7944   -0.2368 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2160   -1.1925    0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8331   -0.6655   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5257   -0.5229    0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3599    0.0552    0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4901   -0.6119   -0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5722   -1.8566   -0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800   -0.2390   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6261   -0.6163    1.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4779    0.5001   -1.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9698   -0.2544    1.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8216    0.8619   -0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5675    0.4846    0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2173   -1.4326    1.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1452   -2.1034    0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0867    1.4065   -0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2656   -2.6040   -1.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1752   -1.1913    1.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9106    0.8037   -1.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5506   -0.5477    2.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2872    1.4377   -1.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6137    0.7666    0.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 12 13  2  0  0  0  0
 13 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 19  2  0  0  0  0
 17 26  1  0  0  0  0
 18 20  2  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07134

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=C(SC=C1N1CC(=O)NS1(=O)=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H9ClN2O3S2/c13-11-9(15-6-10(16)14-20(15,17)18)7-19-12(11)8-4-2-1-3-5-8/h1-5,7H,6H2,(H,14,16)

> <INCHI_KEY>
LCPRWBWCEGWNKF-UHFFFAOYSA-N

> <FORMULA>
C12H9ClN2O3S2

> <MOLECULAR_WEIGHT>
328.794

> <EXACT_MASS>
327.974311251

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9994190259810694

> <JCHEM_AVERAGE_POLARIZABILITY>
30.35511613855303

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(4-chloro-5-phenylthiophen-3-yl)-1lambda6,2,5-thiadiazolidine-1,1,3-trione

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
1.8323620689999998

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.774280030828464

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7768080194281235

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
76.25029999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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 5-(4-CHLORO-5-PHENYL-3-THIENYL)-1,2,5-THIADIAZOLIDIN-3-ONE 1,1-DIOXIDE (DB07134)

Structure for 5-(4-CHLORO-5-PHENYL-3-THIENYL)-1,2,5-THIADIAZOLIDIN-3-ONE 1,1-DIOXIDE (DB07134)