Mrv1652310211602542D          

 14 13  0  0  0  0            999 V2000
    1.2375   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.7309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -2.5559    0.0000 O   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  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  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  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12870

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCS(=N)(=O)CCC(N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H18N2O3S/c1-2-3-5-14(10,13)6-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12)

> <INCHI_KEY>
KJQFBVYMGADDTQ-UHFFFAOYSA-N

> <FORMULA>
C8H18N2O3S

> <MOLECULAR_WEIGHT>
222.3

> <EXACT_MASS>
222.103813622

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
23.648318254666492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.86

> <JCHEM_LOGP>
-2.9709322137817233

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1815309075584537

> <JCHEM_PKA_STRONGEST_BASIC>
9.091045525835904

> <JCHEM_POLAR_SURFACE_AREA>
104.24

> <JCHEM_REFRACTIVITY>
54.007400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12870

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Buthionine sulfoximine

> <SYNONYMS>
Butanoic acid, 2-amino-4-(S-butylsulfonimidoyl)-; Buthionine sulfoxamine; DL-buthionine-(S,R)-sulfoximine

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