3D structure for 5R-(3,4-DICHLOROPHENYLMETHYL)-3-(2-THIOPHENESULFONYLAMINO)-4-OXO-2-THIONOTHIAZOLIDINE (DB07169)

46937057
  -OEChem-10051720573D

35 37  0     1  0  0  0  0  0999 V2000
    6.1953   -2.2919    0.8269 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.9001    0.2110   -0.3137 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9931   -1.5079   -0.7750 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2820    0.3349    0.8017 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7271    1.3093   -0.4891 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7085   -2.8334   -0.9672 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4777    2.0558   -0.5079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8485   -0.7652    1.6421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1603    1.7034    1.2661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1687   -0.1583   -0.7397 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5812    0.1992   -0.7379 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1695    0.3004   -0.6683 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9594    0.6927    0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2367    0.8585   -0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450    0.5563    0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7605   -1.4682   -0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0850   -0.6478    0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1799    1.6347   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9797    0.0503    0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4598   -0.7738    0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5548    1.5089   -0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1948    0.3047   -0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8473   -0.9893    0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1427   -0.7491    0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2159    0.4648   -0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6351    0.6607   -1.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6482    0.1236    1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7529    1.7389    0.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8268    0.9118   -1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5150   -1.4841    1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6925    2.5773   -0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1118    2.3594   -0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5691   -1.8809    1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9784   -1.4321    0.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0724    0.8961   -1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 22  1  0  0  0  0
  3 12  1  0  0  0  0
  3 16  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 11  1  0  0  0  0
  4 19  1  0  0  0  0
  5 19  1  0  0  0  0
  5 25  1  0  0  0  0
  6 16  2  0  0  0  0
  7 14  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 30  1  0  0  0  0
 18 21  2  0  0  0  0
 18 31  1  0  0  0  0
 19 23  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
 23 24  1  0  0  0  0
 23 33  1  0  0  0  0
 24 25  2  0  0  0  0
 24 34  1  0  0  0  0
 25 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07169

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CC2=CC=C(Cl)C(Cl)=C2)SC(=S)N(NS(=O)(=O)C2=CC=CS2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H10Cl2N2O3S4/c15-9-4-3-8(6-10(9)16)7-11-13(19)18(14(22)24-11)17-25(20,21)12-2-1-5-23-12/h1-6,11,17H,7H2/t11-/m1/s1

> <INCHI_KEY>
GAOOBYJHWAKZKU-LLVKDONJSA-N

> <FORMULA>
C14H10Cl2N2O3S4

> <MOLECULAR_WEIGHT>
453.407

> <EXACT_MASS>
451.89513037

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9992588747816835

> <JCHEM_AVERAGE_POLARIZABILITY>
41.433345036403246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(5R)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-sulfonamide

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
5.011838766999999

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.378840753342294

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8726578529993136

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
105.13460000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-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 5R-(3,4-DICHLOROPHENYLMETHYL)-3-(2-THIOPHENESULFONYLAMINO)-4-OXO-2-THIONOTHIAZOLIDINE (DB07169)

Structure for 5R-(3,4-DICHLOROPHENYLMETHYL)-3-(2-THIOPHENESULFONYLAMINO)-4-OXO-2-THIONOTHIAZOLIDINE (DB07169)