3D structure for N-(1,4-dihydro-5H-tetrazol-5-ylidene)-9-oxo-9H-xanthene-2-sulfonamide (DB04698)

6102777
  -OEChem-01012016103D

33 36  0     0  0  0  0  0  0999 V2000
    2.9368   -1.4879   -0.7475 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7527   -1.3809    0.8527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3375    1.7036   -1.4335 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3681   -2.8798   -0.7236 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1002   -0.7068   -1.9669 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6659   -0.6554    0.5524 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4638    1.3364    1.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5378    1.5699   -0.4106 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4372    2.6000    1.1959 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976    2.7854   -0.0168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8930   -0.3294   -0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527   -1.4316   -0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4406   -1.3481    0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534   -0.3657   -0.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1618    0.7278   -0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7601    0.7817   -0.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5776   -0.3524    0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7096   -2.4531    0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6354   -2.4124    0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0613    1.7379   -0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9038   -0.4237    0.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3851    1.6611   -0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8058    0.5826    0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8916    0.7409    0.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730    0.4346   -1.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3178   -3.2876    0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0482   -3.2125    1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7519    2.5852   -1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2421   -1.2595    1.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0556   -1.2051    1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0898    2.4427   -0.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8372    0.5259    0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8045    3.3709    1.7433 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  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 16  2  0  0  0  0
  6 24  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  2  0  0  0  0
  8 10  2  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 19  2  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 22  1  0  0  0  0
 20 28  1  0  0  0  0
 21 23  1  0  0  0  0
 21 29  1  0  0  0  0
 22 23  2  0  0  0  0
 22 31  1  0  0  0  0
 23 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04698

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N(C1=NN([H])N=N1)S(=O)(=O)C1=CC2=C(OC3=CC=CC=C3C2=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H9N5O4S/c20-13-9-3-1-2-4-11(9)23-12-6-5-8(7-10(12)13)24(21,22)17-14-15-18-19-16-14/h1-7H,(H2,15,16,17,18,19)

> <INCHI_KEY>
HJWYZPGYPZNDTN-UHFFFAOYSA-N

> <FORMULA>
C14H9N5O4S

> <MOLECULAR_WEIGHT>
343.317

> <EXACT_MASS>
343.037524491

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.138312772263723

> <JCHEM_AVERAGE_POLARIZABILITY>
31.424322513345675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4,5-dihydro-1H-1,2,3,4-tetrazol-5-ylidene)-9-oxo-9H-xanthene-2-sulfonamide

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
2.285215824718391

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
0.009035704565719678

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.1657416284464772

> <JCHEM_PKA_STRONGEST_BASIC>
7.768251638438517

> <JCHEM_POLAR_SURFACE_AREA>
121.58000000000001

> <JCHEM_REFRACTIVITY>
108.1321

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3H,5H-pyrrolo[3,2-d]pyrimidin-4-one

> <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 N-(1,4-dihydro-5H-tetrazol-5-ylidene)-9-oxo-9H-xanthene-2-sulfonamide (DB04698)

Structure for N-(1,4-dihydro-5H-tetrazol-5-ylidene)-9-oxo-9H-xanthene-2-sulfonamide (DB04698)