11869257
  -OEChem-10051719563D

 21 20  0     1  0  0  0  0  0999 V2000
   -2.6152    0.2915   -0.4042 S   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2198   -1.0705   -0.2713 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1270    0.4406    0.7485 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8059    1.5156   -0.7689 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4393   -1.7601    0.7752 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0417   -0.6146   -0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4199   -0.7877   -0.3626 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8978    0.1732    0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1884    0.5177   -0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061    1.2945    0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4892   -1.6017   -0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0631   -0.1030   -1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9578   -1.3010   -1.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9199   -0.3142    1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5252    1.1932    0.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050   -2.0122    1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9490   -2.6339    0.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003   -1.3709    1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2781    1.4638    0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6877    2.2561    0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0319    0.7713    1.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  3  9  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <DATABASE_ID>
DB02467

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QEFRNWWLZKMPFJ-MFXDVPHUSA-N/SDF?record_type=3d

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m0/s1

> <INCHI_KEY>
QEFRNWWLZKMPFJ-MFXDVPHUSA-N

> <FORMULA>
C5H11NO3S

> <MOLECULAR_WEIGHT>
165.21

> <EXACT_MASS>
165.045964392

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
16.116903751853886

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-azaniumyl-4-[(S)-methanesulfinyl]butanoate

> <ALOGPS_LOGP>
-2.40

> <JCHEM_LOGP>
-4.565261464903051

> <ALOGPS_LOGS>
-0.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7416965923493133

> <JCHEM_PKA_STRONGEST_BASIC>
9.11365628931558

> <JCHEM_POLAR_SURFACE_AREA>
84.84

> <JCHEM_REFRACTIVITY>
61.47260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.40e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-methionine (S)-S-oxide

> <JCHEM_VEBER_RULE>
0

$$$$