Mrv1572004051621352D
10 9 0 0 1 0 999 V2000
2.1434 -0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.1768 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4289 0.2357 0.0000 S 0 0 2 0 0 0 0 0 0 0 0 0
0.0000 0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 1.0607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.0018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 1.0607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 8 2 0 0 0 0
2 3 1 0 0 0 0
3 9 1 1 0 0 0
4 10 2 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0031146
> <DATABASE_NAME>
MIME
> <SMILES>
C[S@](=O)CC[C@H](N)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m0/s1
> <INCHI_KEY>
QEFRNWWLZKMPFJ-MFXDVPHUSA-N
> <FORMULA>
C5H11NO3S
> <MOLECULAR_WEIGHT>
165.21
> <EXACT_MASS>
165.045964392
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
21
> <JCHEM_AVERAGE_POLARIZABILITY>
16.116903751853886
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-azaniumyl-4-[(S)-methanesulfinyl]butanoate
> <ALOGPS_LOGP>
-2.40
> <JCHEM_LOGP>
-4.565261464903051
> <ALOGPS_LOGS>
-0.49
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7416965923493133
> <JCHEM_PKA_STRONGEST_BASIC>
9.11365628931558
> <JCHEM_POLAR_SURFACE_AREA>
84.84
> <JCHEM_REFRACTIVITY>
61.47260000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.40e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
L-methionine (S)-S-oxide
> <JCHEM_VEBER_RULE>
0
$$$$