3D structure for 4-oxo-4,5-dihydro-1,2,5-thiadiazole-3-carboxylic acid (DB03162)

448652
  -OEChem-12161916003D

11 11  0     0  0  0  0  0  0999 V2000
    2.0896    1.2909    0.0059 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4806   -2.0568    0.0074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0401    0.1193   -1.2082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2399    0.0866    1.0698 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1295   -0.3906   -0.0067 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4111    1.4511    0.0335 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1078    0.2588    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8619   -0.9041    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5850    0.1448    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9835   -0.9360   -0.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0173    0.0439   -1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03162

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=NSN=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C3H2N2O3S/c6-2-1(3(7)8)4-9-5-2/h(H,5,6)(H,7,8)

> <INCHI_KEY>
FVZITYNLUYJDOE-UHFFFAOYSA-N

> <FORMULA>
C3H2N2O3S

> <MOLECULAR_WEIGHT>
146.125

> <EXACT_MASS>
145.97861263

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9999289031446388

> <JCHEM_AVERAGE_POLARIZABILITY>
11.430753678227617

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-1,2,5-thiadiazole-3-carboxylic acid

> <ALOGPS_LOGP>
-0.26

> <JCHEM_LOGP>
1.3400228956666664

> <ALOGPS_LOGS>
-1.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.414825052883535

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3233379337135054

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0841793108943847

> <JCHEM_POLAR_SURFACE_AREA>
83.31

> <JCHEM_REFRACTIVITY>
30.012799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylphosphonic acid ester group

> <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-oxo-4,5-dihydro-1,2,5-thiadiazole-3-carboxylic acid (DB03162)

Structure for 4-oxo-4,5-dihydro-1,2,5-thiadiazole-3-carboxylic acid (DB03162)