445282
  -OEChem-02262023083D

 22 21  0     1  0  0  0  0  0999 V2000
   -2.5065    0.1795    0.1589 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5567   -0.2013    1.5602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6074    1.5751   -0.2323 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7852    1.6136   -0.2845 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215   -0.2669    0.6710 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6258   -1.7997   -0.1763 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2101    0.1910    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0279   -0.4845   -0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5090   -0.3892   -0.5369 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7951   -0.7089   -0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7422    0.2914    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2115    0.1046    1.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1674    1.2674   -0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360   -1.5587   -0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0781   -0.3314   -1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5325   -0.2965   -1.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7179   -0.5092   -1.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6809   -1.7748   -0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7564   -0.3553   -0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6437   -1.9058    0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5037   -2.1800   -0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893    2.0473    0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 22  1  0  0  0  0
  5 11  2  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03790

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UCUNFLYVYCGDHP-BYPYZUCNSA-N/SDF?record_type=3d

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO4S/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1

> <INCHI_KEY>
UCUNFLYVYCGDHP-BYPYZUCNSA-N

> <FORMULA>
C5H11NO4S

> <MOLECULAR_WEIGHT>
181.21

> <EXACT_MASS>
181.040878535

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9722833888337427

> <JCHEM_AVERAGE_POLARIZABILITY>
16.884264278222922

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-methanesulfonylbutanoic acid

> <ALOGPS_LOGP>
-3.17

> <JCHEM_LOGP>
-4.458130728269783

> <ALOGPS_LOGS>
-0.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5450527697838594

> <JCHEM_PKA_STRONGEST_BASIC>
8.689360816923253

> <JCHEM_POLAR_SURFACE_AREA>
97.46000000000001

> <JCHEM_REFRACTIVITY>
39.09510000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.39e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methionine sulfone

> <JCHEM_VEBER_RULE>
0

$$$$