Mrv1718006211811592D          

 11 10  0  0  0  0            999 V2000
    2.1434   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  5  2  1  0  0  0  0
  4  5  1  0  0  0  0
  5  8  1  1  0  0  0
  7  6  2  0  0  0  0
  7  3  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14103

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1

> <INCHI_KEY>
SXTAYKAGBXMACB-DPVSGNNYSA-N

> <FORMULA>
C5H12N2O3S

> <MOLECULAR_WEIGHT>
180.22

> <EXACT_MASS>
180.056863428

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.191431366758287

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-[imino(methyl)oxo-lambda6-sulfanyl]butanoic acid

> <ALOGPS_LOGP>
-2.97

> <JCHEM_LOGP>
-4.446533138197991

> <ALOGPS_LOGS>
-1.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8865595865396951

> <JCHEM_PKA_STRONGEST_BASIC>
9.091048462528423

> <JCHEM_POLAR_SURFACE_AREA>
104.23999999999998

> <JCHEM_REFRACTIVITY>
40.216800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-[imino(methyl)oxo-lambda6-sulfanyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14103

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Methionine sulfoximine

> <SYNONYMS>
(2S)-2-Amino-4-(S-methylsufonimidoyl)butanoic acid; BUTANOIC ACID, 2-AMINO-4-(S-METHYLSULFONIMIDOYL)-, (2S)-; L-methionine sulfoximine; L-Methionine-S,R-sulfoximine; METHIONINE-DL-SULFOXIMINE; METHIONINE-DL-SULFOXIMINE, L-

> <PRODUCTS>
Lipovite; Mic B12

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