Mrv1909 02212018222D          

 12 12  0  0  0  0            999 V2000
   -1.4289   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  8  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  6  1  0  0  0  0
 11  7  1  0  0  0  0
  7  8  1  0  0  0  0
 11  9  2  0  0  0  0
 11 10  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03814

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(=O)(=O)CCN1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)

> <INCHI_KEY>
SXGZJKUKBWWHRA-UHFFFAOYSA-N

> <FORMULA>
C6H13NO4S

> <MOLECULAR_WEIGHT>
195.237

> <EXACT_MASS>
195.056528599

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.05061367552830749

> <JCHEM_AVERAGE_POLARIZABILITY>
18.669154713312654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(2-sulfonatoethyl)morpholin-4-ium

> <ALOGPS_LOGP>
-1.83

> <JCHEM_LOGP>
-2.485973910914979

> <ALOGPS_LOGS>
-0.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.5187937803675096

> <JCHEM_PKA_STRONGEST_BASIC>
6.510821105190105

> <JCHEM_POLAR_SURFACE_AREA>
70.86999999999999

> <JCHEM_REFRACTIVITY>
53.644100000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.11e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-sulfonatoethyl)morpholin-4-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03814

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02154

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(N-morpholino)ethanesulfonic acid

> <SYNONYMS>
2-(4-morpholinyl)ethanesulfonic acid; 2-(morpholin-4-yl)ethanesulfonic acid; 2-(N-morpholino)ethanesulfonic acid; 2-morpholinoethanesulphonic acid; 4-morpholineethanesulfonic acid; 4-morpholinethanesulfonic acid; MES

$$$$