3D structure for 2-HYDROXY-5-(2-MERCAPTO-ETHYLSULFAMOYL)-BENZOIC ACID (DB06862)

447400
  -OEChem-10051720523D

28 28  0     0  0  0  0  0  0999 V2000
    1.7568    1.1119   -0.8023 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0462   -1.6298    0.2181 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9272    0.2909   -1.9940 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0706    2.5331   -0.8642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8044    0.6010    1.0979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8954   -2.6053   -0.5813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9185   -1.5692   -0.5998 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6483    0.4113    0.4763 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1098    0.9544   -0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4161   -0.9918    0.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6275   -0.1875   -0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4682    1.9713    0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9428   -0.3127   -0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5208    0.7043    0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7835    1.8462    0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6811   -1.6151    1.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6952   -1.5131   -0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9803    1.0268    1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6279   -1.0233    1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0762   -1.5739   -0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1734   -0.9705   -1.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0892    2.8662    0.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2273    2.6413    1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0161   -1.0596    2.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4826   -2.6464    1.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1841   -0.2576    0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4375   -2.3980   -0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4101   -3.4087   -0.8093 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  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 16  1  0  0  0  0
  2 27  1  0  0  0  0
  5 14  1  0  0  0  0
  5 26  1  0  0  0  0
  6 17  1  0  0  0  0
  6 28  1  0  0  0  0
  7 17  2  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06862

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=C(O)C=CC(=C1)S(=O)(=O)NCCS

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO5S2/c11-8-2-1-6(5-7(8)9(12)13)17(14,15)10-3-4-16/h1-2,5,10-11,16H,3-4H2,(H,12,13)

> <INCHI_KEY>
UCQUNSCHVXCSCJ-UHFFFAOYSA-N

> <FORMULA>
C9H11NO5S2

> <MOLECULAR_WEIGHT>
277.317

> <EXACT_MASS>
277.007863847

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.001679901795483

> <JCHEM_AVERAGE_POLARIZABILITY>
25.65054620385587

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-5-[(2-sulfanylethyl)sulfamoyl]benzoic acid

> <ALOGPS_LOGP>
-0.16

> <JCHEM_LOGP>
1.2123301616666669

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.890547784452263

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.436385924656844

> <JCHEM_PKA_STRONGEST_BASIC>
-6.41358045075396

> <JCHEM_POLAR_SURFACE_AREA>
103.69999999999999

> <JCHEM_REFRACTIVITY>
64.8246

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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-HYDROXY-5-(2-MERCAPTO-ETHYLSULFAMOYL)-BENZOIC ACID (DB06862)

Structure for 2-HYDROXY-5-(2-MERCAPTO-ETHYLSULFAMOYL)-BENZOIC ACID (DB06862)