Mrv1652306231722382D          

 11  9  0  0  1  0            999 V2000
   -2.2149    0.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5004   -0.1238    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
   -1.5004   -0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859    0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0714   -0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430    0.2887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3575   -0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0720    0.2887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3575   -0.9488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430    1.1137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4291    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  6  0  0  0
M  CHG  2   2   1  11  -1
M  END
> <DATABASE_ID>
DB13250

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
MYGVPKMVGSXPCQ-JEDNCBNOSA-N

> <FORMULA>
C6H14ClNO2S

> <MOLECULAR_WEIGHT>
199.69

> <EXACT_MASS>
199.0433776

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
17.519893932753742

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.37

> <JCHEM_LOGP>
-3.325055710288822

> <ALOGPS_LOGS>
-1.34

> <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>
63.31999999999999

> <JCHEM_REFRACTIVITY>
41.0974

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
S-methyl-L-methionine chloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13250

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Methylmethionine chloride

> <SYNONYMS>
Methiosulfonium chloride

$$$$