Mrv2304 09282318452D          

 11 10  0  0  1  0            999 V2000
    0.4125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 S   0  3  1  0  0  0  0  0  0  0  0  0
    0.1105    2.4454    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5395    3.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  CHG  2   2   1   3  -1
M  END
> <DATABASE_ID>
DB18529

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4H,2-3,6H2,1H3,(H2-,7,8,9,10)/t4-,11+/m0/s1

> <INCHI_KEY>
QLMUQBNMEHYOAX-AUIPBDMJSA-N

> <FORMULA>
C5H12N2O3S

> <MOLECULAR_WEIGHT>
180.22

> <EXACT_MASS>
180.056863428

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.993136076442532

> <JCHEM_AVERAGE_POLARIZABILITY>
17.24603188111009

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-4.44617496178473

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.217873490734208

> <JCHEM_PKA_STRONGEST_BASIC>
9.091050558201097

> <JCHEM_POLAR_SURFACE_AREA>
104.24000000000001

> <JCHEM_REFRACTIVITY>
40.216800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18529

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Methionine sulfoximine, (S)-

> <SYNONYMS>
(2s)-2-amino-4-((s(s))-s-methylsulfonimidoyl)butanoic acid; Butanoic acid, 2-amino-4-((s(s))-s-methylsulfonimidoyl)-, (2s)-; L-methionine-(s)-sulfoximine; L-S-(3-Amino-3-carboxypropyl)-S-methylsulfoximine

$$$$