Mrv0541 07231210412D          

 11 10  0  0  0  0            999 V2000
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  5  7  1  1  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  4  1  0  0  0  0
  5 11  1  1  0  0  0
M  CHG  2   9  -1  10   1
M  END
> <DATABASE_ID>
M2MDB001773

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@](N)(CC[S+](C)C)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO2S/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/t5-/m0/s1

> <INCHI_KEY>
YDBYJHTYSHBBAU-YFKPBYRVSA-N

> <FORMULA>
C6H13NO2S

> <MOLECULAR_WEIGHT>
163.238

> <EXACT_MASS>
163.066699355

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.13021520178105

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-(dimethylsulfaniumyl)butanoate

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
-3.3250557102888223

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.236989607571266

> <JCHEM_PKA_STRONGEST_BASIC>
9.414777499242314

> <JCHEM_POLAR_SURFACE_AREA>
66.15

> <JCHEM_REFRACTIVITY>
51.9345

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-(dimethylsulfaniumyl)butanoate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB21377

> <GENERIC_NAME>
S-Methylmethionine

$$$$