3D structure for 2-(3,4-Dihydro-3-Oxo-2h-Benzo[B][1,4]Thiazin-2-Yl)-N-Hydroxyacetamide (DB02036)

448475
  -OEChem-10051719473D

26 27  0     1  0  0  0  0  0999 V2000
   -0.6042   -1.4441   -1.4807 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3959    1.8201   -1.3499 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7400    0.7981    1.3620 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0251   -0.3879    0.5395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6263    1.4431   -0.3708 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7721   -0.9438    0.2492 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8370   -0.4690   -0.9851 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3878   -0.9382    0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5451    1.0170   -0.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8341   -0.6938   -0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7262    0.6372   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9708   -1.4343   -0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7583    1.2220    0.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6854   -0.2483    0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9866   -0.8533    0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8818    0.4753    1.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5940   -0.6297   -1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6872   -0.7395    1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5568   -2.0232    0.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7182    2.4404   -0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0833   -2.4682   -0.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6942    2.2601    1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8635   -1.4349    0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6759    0.9310    1.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7528   -1.7584   -0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5007   -0.5905   -0.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  2  0  0  0  0
  3 14  2  0  0  0  0
  4  6  1  0  0  0  0
  4 26  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 20  1  0  0  0  0
  6 14  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 15  1  0  0  0  0
 12 21  1  0  0  0  0
 13 16  1  0  0  0  0
 13 22  1  0  0  0  0
 15 16  2  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02036

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CC(=O)NO)SC2=CC=CC=C2NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H10N2O3S/c13-9(12-15)5-8-10(14)11-6-3-1-2-4-7(6)16-8/h1-4,8,15H,5H2,(H,11,14)(H,12,13)/t8-/m1/s1

> <INCHI_KEY>
UKDWCJNGBPZOBU-MRVPVSSYSA-N

> <FORMULA>
C10H10N2O3S

> <MOLECULAR_WEIGHT>
238.263

> <EXACT_MASS>
238.041212886

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.012709392508287695

> <JCHEM_AVERAGE_POLARIZABILITY>
22.664851432729524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-hydroxy-2-[(2R)-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetamide

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
0.3459964426666667

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.585496076643741

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.890410132718998

> <JCHEM_PKA_STRONGEST_BASIC>
-5.470261611019526

> <JCHEM_POLAR_SURFACE_AREA>
78.43

> <JCHEM_REFRACTIVITY>
61.3845

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.23e-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 2-(3,4-Dihydro-3-Oxo-2h-Benzo[B][1,4]Thiazin-2-Yl)-N-Hydroxyacetamide (DB02036)

Structure for 2-(3,4-Dihydro-3-Oxo-2h-Benzo[B][1,4]Thiazin-2-Yl)-N-Hydroxyacetamide (DB02036)