3D structure for 4-{5-[(Z)-(2-Imino-4-Oxo-1,3-Thiazolidin-5-Ylidene)methyl]-2-Furyl}-N-Methylbenzenesulfonamide (DB07533)

23647652
  -OEChem-12142311563D

37 39  0     0  0  0  0  0  0999 V2000
    5.2781   -0.7547   -0.4756 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9335   -1.2909    0.3864 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1404    1.0487   -0.1621 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1753   -1.7942   -1.4918 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2635    0.3061   -0.6382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2220    0.2667   -0.7222 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5228   -1.4984    1.0436 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4073   -1.8318   -0.1688 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0740   -3.7011    0.4842 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    1.1987    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7142   -0.0037   -0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0767    1.8186    0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3737    1.9024    0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3071   -0.1063   -0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229    1.3013    0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5564   -0.7074   -0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4973    3.0512    0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2521    1.7981    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9100    3.0380    0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5529    1.3076   -0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9332    0.0183   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5756   -2.5157    1.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3095   -0.4666   -0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2963   -2.3847    0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3346    2.9193    0.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4286   -0.6872   -0.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5109    1.8656    0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6039   -1.7256   -0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1224    3.8674    0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5867    3.8386    0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0190   -0.9702    1.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3042    2.0468   -0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1935   -3.1259    0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7473   -2.0379    2.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0945   -3.1783    2.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8150   -4.3888    0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1608   -4.0322    0.7757 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  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 21  1  0  0  0  0
  2 24  1  0  0  0  0
  3 12  1  0  0  0  0
  3 18  1  0  0  0  0
  6 23  2  0  0  0  0
  7 22  1  0  0  0  0
  7 31  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  2  0  0  0  0
  9 24  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  2  0  0  0  0
 20 32  1  0  0  0  0
 21 23  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07533

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNS(=O)(=O)C1=CC=C(C=C1)C1=CC=C(O1)\C=C1/SC(=N)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H13N3O4S2/c1-17-24(20,21)11-5-2-9(3-6-11)12-7-4-10(22-12)8-13-14(19)18-15(16)23-13/h2-8,17H,1H3,(H2,16,18,19)/b13-8-

> <INCHI_KEY>
FJJJERLTHDXEPT-JYRVWZFOSA-N

> <FORMULA>
C15H13N3O4S2

> <MOLECULAR_WEIGHT>
363.411

> <EXACT_MASS>
363.034747299

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9682466493257011

> <JCHEM_AVERAGE_POLARIZABILITY>
36.29851589797481

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(5-{[(5Z)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)-N-methylbenzene-1-sulfonamide

> <JCHEM_LOGP>
1.3198004533333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.906129797124615

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.937474624439673

> <JCHEM_PKA_STRONGEST_BASIC>
1.4802978020514053

> <JCHEM_POLAR_SURFACE_AREA>
112.25999999999999

> <JCHEM_REFRACTIVITY>
103.15220000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-(5-{[(5Z)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)-N-methylbenzenesulfonamide

> <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 4-{5-[(Z)-(2-Imino-4-Oxo-1,3-Thiazolidin-5-Ylidene)methyl]-2-Furyl}-N-Methylbenzenesulfonamide (DB07533)

Structure for 4-{5-[(Z)-(2-Imino-4-Oxo-1,3-Thiazolidin-5-Ylidene)methyl]-2-Furyl}-N-Methylbenzenesulfonamide (DB07533)