3D structure for 5-(3-HYDROXYPHENYL)ISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE (DB07730)

10062718
  -OEChem-10051721083D

22 23  0     0  0  0  0  0  0999 V2000
   -1.5063   -1.2403   -0.0171 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5179   -1.9213   -1.2966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1015   -1.9174    1.1991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9333    1.6531    0.3338 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6968    0.0555    1.8546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370   -0.5260    0.2295 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7230    0.2936   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7248    0.2612   -0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5729    1.3221   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9867    0.8957    0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5259    0.1727    0.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3126    0.3194   -1.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9147    0.1423    0.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7013    0.2891   -1.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5025    0.2004   -0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2986    2.3667   -0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9007   -1.0658    0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777    0.1287    1.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7016    0.3881   -2.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590    0.3343   -2.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5832    0.1774   -0.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6306    0.0460    1.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  4 10  2  0  0  0  0
  5 13  1  0  0  0  0
  5 22  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  2  0  0  0  0
 12 19  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07730

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC(=CC=C1)C1=CC(=O)NS1(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H7NO4S/c11-7-3-1-2-6(4-7)8-5-9(12)10-15(8,13)14/h1-5,11H,(H,10,12)

> <INCHI_KEY>
FJABEDRGNJSWCC-UHFFFAOYSA-N

> <FORMULA>
C9H7NO4S

> <MOLECULAR_WEIGHT>
225.221

> <EXACT_MASS>
225.009578407

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0038975128728551

> <JCHEM_AVERAGE_POLARIZABILITY>
20.238294975323683

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(3-hydroxyphenyl)-2,3-dihydro-1lambda6,2-thiazole-1,1,3-trione

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
0.20052415066666654

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.256848941961954

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.206855618538442

> <JCHEM_PKA_STRONGEST_BASIC>
-5.985931954454248

> <JCHEM_POLAR_SURFACE_AREA>
83.47

> <JCHEM_REFRACTIVITY>
54.032300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.73e+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 5-(3-HYDROXYPHENYL)ISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE (DB07730)

Structure for 5-(3-HYDROXYPHENYL)ISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE (DB07730)