Mrv0541 02241217342D          

 11 10  0  0  0  0            999 V2000
    1.8425   -1.2561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0886   -0.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4184   -1.2561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3347    0.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4184    0.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0886   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8425    0.4184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8425    0.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0886    0.5022    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5074   -0.2509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7535    1.2561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023151

> <DATABASE_NAME>
chemdb

> <SMILES>
CS(=N)(=O)CCC(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)

> <INCHI_KEY>
SXTAYKAGBXMACB-UHFFFAOYSA-N

> <FORMULA>
C5H12N2O3S

> <MOLECULAR_WEIGHT>
180.225

> <EXACT_MASS>
180.05686295

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
17.31236187347113

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-[imino(methyl)oxo-λ⁶-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>
1.8865595865396934

> <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>
methionine sulfoximine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Methionine sulfoximine

> <CAS>
1982-67-8

$$$$