Mrv1909 12022015172D          

  9  8  0  0  0  0            999 V2000
    1.0752   -0.0542    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3470   -0.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7904    0.3642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    0.6689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4857   -0.7655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3691   -0.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0762   -0.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3691    0.7655    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904   -0.1005    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15967

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(=O)(=O)CC(S)CS

> <INCHI_IDENTIFIER>
InChI=1S/C3H8O3S3/c4-9(5,6)2-3(8)1-7/h3,7-8H,1-2H2,(H,4,5,6)

> <INCHI_KEY>
JLVSRWOIZZXQAD-UHFFFAOYSA-N

> <FORMULA>
C3H8O3S3

> <MOLECULAR_WEIGHT>
188.27

> <EXACT_MASS>
187.96355764

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8924670632152176

> <JCHEM_AVERAGE_POLARIZABILITY>
17.08280202694032

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-disulfanylpropane-1-sulfonic acid

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
-0.0778724006666667

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.678301672917888

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.9190506893202305

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
41.3027

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
DMPS

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15967

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,3-Dimercapto-1-propanesulfonic acid

> <SYNONYMS>
2,3-Dimercapto-1-propane sulfonate; 2,3-Dimercaptopropan-1-sulfonsaeure; 2,3-Dimercaptopropanesulfonic acid; DMPS

$$$$