Mrv0541 02231216042D
10 9 0 0 1 0 999 V2000
1.7605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 1.4289 0.0000 S 0 0 2 0 0 0 0 0 0 0 0 0
2.4750 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6184 1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6184 2.6664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0474 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3329 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 1 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
M END
> <DATABASE_ID>
M2MDB001133
> <DATABASE_NAME>
M2MDB
> <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+/m1/s1
> <INCHI_KEY>
QEFRNWWLZKMPFJ-KNODYTOMSA-N
> <FORMULA>
C5H11NO3S
> <MOLECULAR_WEIGHT>
165.211
> <EXACT_MASS>
165.045963913
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
16.07315468089688
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-amino-4-[(S)-methanesulfinyl]butanoic acid
> <ALOGPS_LOGP>
-2.40
> <JCHEM_LOGP>
-4.565261464903274
> <ALOGPS_LOGS>
-0.49
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7416965946301604
> <JCHEM_PKA_STRONGEST_BASIC>
9.11365628931558
> <JCHEM_POLAR_SURFACE_AREA>
80.39000000000001
> <JCHEM_REFRACTIVITY>
39.3427
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.40e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methionine sulfoxide
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB20295
> <GENERIC_NAME>
L-Methionine-(S)-S-oxide
$$$$