Mrv0541 02241222022D          

 10  9  0  0  1  0            999 V2000
    2.1434   -0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    0.2357    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  8  2  0  0  0  0
  2  3  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  1  0  0  0
M  END
> <DATABASE_ID>
DB02235

> <DATABASE_NAME>
drugbank

> <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-ZXPFJRLXSA-N

> <FORMULA>
C5H11NO3S

> <MOLECULAR_WEIGHT>
165.211

> <EXACT_MASS>
165.045963913

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0076331098997275415

> <JCHEM_AVERAGE_POLARIZABILITY>
16.081881699926157

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-[(R)-methanesulfinyl]butanoic acid

> <ALOGPS_LOGP>
-2.40

> <JCHEM_LOGP>
-4.565261464903051

> <ALOGPS_LOGS>
-0.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.741696592349314

> <JCHEM_PKA_STRONGEST_BASIC>
9.113656289315578

> <JCHEM_POLAR_SURFACE_AREA>
80.38999999999999

> <JCHEM_REFRACTIVITY>
39.3427

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.40e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02235

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02921

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-methionine (R)-S-oxide

> <SYNONYMS>
Methionine Sulfoxide

$$$$