3D structure for 1-Methyl-3-Oxo-1,3-Dihydro-Benzo[C]Isothiazole-5-Sulfonic Acid Amide (DB03294)

1387
  -OEChem-10051720123D

23 24  0     1  0  0  0  0  0999 V2000
   -3.0893   -0.0750   -0.0967 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4987   -0.7207    0.0288 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7373    1.0929   -0.6766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3266   -1.3928   -0.6692 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8199   -2.7859   -0.0073 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764    0.7828    0.0206 N   0  0  3  0  0  0  0  0  0  0  0  0
   -3.4449   -0.1306    1.5735 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898    0.7185   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8728   -0.5851   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3671    0.2118   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4846   -0.8653   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4957    1.7828   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8811    1.5267   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9524   -1.5767   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5252    2.0169    0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8352   -1.8917   -0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8428    2.8116   -0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5631    2.3732   -0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6069    1.8416    0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2714    2.6153    0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3111    2.6086   -0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9698    0.6557    1.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6870   -1.0428    1.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  5 14  2  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03294

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1SC(=O)C2=CC(=CC=C12)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H8N2O3S2/c1-10-7-3-2-5(15(9,12)13)4-6(7)8(11)14-10/h2-4H,1H3,(H2,9,12,13)

> <INCHI_KEY>
DFPYCCVFXMWMJM-UHFFFAOYSA-N

> <FORMULA>
C8H8N2O3S2

> <MOLECULAR_WEIGHT>
244.291

> <EXACT_MASS>
243.997633512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0008572762638673485

> <JCHEM_AVERAGE_POLARIZABILITY>
22.802009985283355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-3-oxo-1,3-dihydro-2,1-benzothiazole-5-sulfonamide

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
0.7782465169999999

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.066506730756728

> <JCHEM_PKA_STRONGEST_BASIC>
-5.206394622299379

> <JCHEM_POLAR_SURFACE_AREA>
80.47

> <JCHEM_REFRACTIVITY>
69.21569999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.96e+00 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 1-Methyl-3-Oxo-1,3-Dihydro-Benzo[C]Isothiazole-5-Sulfonic Acid Amide (DB03294)

Structure for 1-Methyl-3-Oxo-1,3-Dihydro-Benzo[C]Isothiazole-5-Sulfonic Acid Amide (DB03294)