Mrv0541 02231216232D          

 13 12  0  0  1  0            999 V2000
    7.2849    3.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    1.7309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02689

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H14N2O4S2/c6-4(5(8)9)3-12-1-2-13(7,10)11/h4,10-11H,1-3,6-7H2,(H,8,9)/t4-/m0/s1

> <INCHI_KEY>
InChIKey=YTCWCYHVPRUAOX-BYPYZUCNSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
22.82928822615303

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
230.039498326

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H14N2O4S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-{[2-(aminodihydroxy-$l^{4}-sulfanyl)ethyl]sulfanyl}propanoic acid

> <ALOGPS_LOGP>
-2.87

> <JCHEM_LOGP>
-4.637505385978354

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MASS>
230.306

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.40585980602198

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8665273717751885

> <JCHEM_PKA_STRONGEST_BASIC>
9.97727019463694

> <JCHEM_POLAR_SURFACE_AREA>
129.8

> <JCHEM_REFRACTIVITY>
52.727000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-3-{[2-(aminodihydroxy-$l^{4}-sulfanyl)ethyl]sulfanyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02689

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-{2-[Amino(Dihydroxy)-Lambda~4~-Sulfanyl]Ethyl}-D-Cysteine

$$$$