Mrv0541 02241222162D          

 10  9  0  0  1  0            999 V2000
    0.6424   -0.2886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0687    0.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3571    0.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6424   -1.1097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7868   -0.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0751   -0.2886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3571    0.9448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5013    0.1236    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
   -2.2159   -0.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5013    0.9448    0.0000 C   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  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  CHG  1   8   1
M  END
> <DATABASE_ID>
YMDB00347

> <DATABASE_NAME>
YMDB

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

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

> <INCHI_KEY>
YDBYJHTYSHBBAU-YFKPBYRVSA-O

> <FORMULA>
C6H14NO2S

> <MOLECULAR_WEIGHT>
164.246

> <EXACT_MASS>
164.074524387

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.560186093756815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(3S)-3-amino-3-carboxypropyl]dimethylsulfanium

> <ALOGPS_LOGP>
-1.27

> <JCHEM_LOGP>
-3.3250557102888223

> <ALOGPS_LOGS>
-1.39

> <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>
63.32

> <JCHEM_REFRACTIVITY>
41.09740000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
S-methyl-L-methionine

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00347

> <GENERIC_NAME>
S-Methyl-L-methionine

> <SYNONYMS>
S-Methyl-L-methionine

$$$$