Mrv1652305271900202D          

 10  9  0  0  0  0            999 V2000
10009.470810008.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10008.755210008.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.040510008.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.325410008.9496    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10006.606610008.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.325410009.7744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10010.184310008.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.899910008.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10010.184310009.7744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10009.470810007.7121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000428

> <DATABASE_NAME>
M2MDB

> <SMILES>
CS(=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-YGVKFDHGSA-N

> <FORMULA>
C5H11NO3S

> <MOLECULAR_WEIGHT>
165.21

> <EXACT_MASS>
165.045964392

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
15.984928749401364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-methanesulfinylbutanoic acid

> <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>
80.39

> <JCHEM_REFRACTIVITY>
39.3427

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.40e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-methionine sulfoxide

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB02005

> <GENERIC_NAME>
Methionine sulfoxide

$$$$