Mrv1652309301918212D          

 11 10  0  0  0  0            999 V2000
10010.879110011.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.594710010.6515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10012.308410011.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.024210010.6515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10012.308410011.8887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10011.594710009.8263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10010.164410010.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.449710011.0637    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10008.730810010.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.035910011.7793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10009.861210011.7793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB019871

> <DATABASE_NAME>
foodb

> <SMILES>
CS(=O)(=O)CC[C@H](N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO4S/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1

> <INCHI_KEY>
UCUNFLYVYCGDHP-BYPYZUCNSA-N

> <FORMULA>
C5H11NO4S

> <MOLECULAR_WEIGHT>
181.21

> <EXACT_MASS>
181.040878535

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
16.884264278222922

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-methanesulfonylbutanoic acid

> <ALOGPS_LOGP>
-3.17

> <JCHEM_LOGP>
-4.458130728269783

> <ALOGPS_LOGS>
-0.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5450527697838594

> <JCHEM_PKA_STRONGEST_BASIC>
8.689360816923253

> <JCHEM_POLAR_SURFACE_AREA>
97.46000000000001

> <JCHEM_REFRACTIVITY>
39.09510000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.39e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-methanesulfonylbutanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB019871

> <GENERIC_NAME>
Methionine sulfone

$$$$