
  Mrv0541 02231219432D          

  7  6  0  0  1  0            999 V2000
   21.5696  -11.7796    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.7131  -10.5420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9986   -9.3045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5696  -10.1295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2841  -10.5420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.2841  -11.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9986  -10.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000498

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1

> <INCHI_KEY>
XUJNEKJLAYXESH-UWTATZPHSA-N

> <FORMULA>
C3H7NO2S

> <MOLECULAR_WEIGHT>
121.158

> <EXACT_MASS>
121.019749163

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
11.40198992503144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-sulfanylpropanoic acid

> <ALOGPS_LOGP>
-2.57

> <JCHEM_LOGP>
-2.7921332976482773

> <ALOGPS_LOGS>
-0.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.171891903949282

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.345995198078135

> <JCHEM_PKA_STRONGEST_BASIC>
9.053809511128133

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
28.2236

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L cysteine

> <JCHEM_VEBER_RULE>
0

$$$$
