3D structure for 4-{5-[(1Z)-1-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)ETHYL]-2-FURYL}BENZENESULFONAMIDE (DB07540)

23647659
  -OEChem-10051721043D

37 39  0     0  0  0  0  0  0999 V2000
    5.7137    1.0383   -0.2515 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8263    1.2310    0.8653 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6953   -0.8247   -0.2187 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5302    2.4478   -0.5684 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5454    0.6538    0.8804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6483   -0.0638   -1.3324 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    0.2287   -1.6463 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1485    1.8424   -0.1115 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1471    3.5141    1.2673 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6239   -0.8547    0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3233   -1.4574    0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8228   -1.5337    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0868   -1.1577   -0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1399    0.3080   -0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1415   -2.5629    1.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5353   -2.6123    0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7384   -1.4253    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7676    0.2972   -0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9964   -0.8440    0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0255    0.8786   -0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5875    0.0634   -0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9446   -2.0456   -1.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9006    0.5739   -0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1977    2.3049    0.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372   -3.2559    1.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2358   -3.3475    1.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6587   -2.3233    1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237    0.7700   -1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8517   -1.3083    1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1154    1.7720   -1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8922   -2.3123   -0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1013   -1.5962   -2.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4216   -2.9925   -1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0333   -0.4574   -1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3412    0.7684   -2.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9035    4.1842    1.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3512    3.7801    1.8369 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 14  1  0  0  0  0
  2 21  1  0  0  0  0
  2 24  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  6 23  2  0  0  0  0
  7 34  1  0  0  0  0
  7 35  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 11  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 21  2  0  0  0  0
 13 22  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  2  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 23  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07540

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

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

> <INCHI_KEY>
AKFVRSQELXTCFW-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>
-0.0012089204787939915

> <JCHEM_AVERAGE_POLARIZABILITY>
35.87984155680461

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
1.3955189926666667

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.90292093755946

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.971368138382983

> <JCHEM_PKA_STRONGEST_BASIC>
1.431463011070133

> <JCHEM_POLAR_SURFACE_AREA>
126.25

> <JCHEM_REFRACTIVITY>
102.5375

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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-[(1Z)-1-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)ETHYL]-2-FURYL}BENZENESULFONAMIDE (DB07540)

Structure for 4-{5-[(1Z)-1-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)ETHYL]-2-FURYL}BENZENESULFONAMIDE (DB07540)