SUB
  Mrv0541 02231215402D          

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M  END
> <DATABASE_ID>
DB01712

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CC1=CC=CC=C1)(NC(=O)[C@]1([H])CSCCN1S(=O)(=O)C1=CC=C(C)C=C1)C(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C23H28N2O5S2/c1-3-30-23(27)20(15-18-7-5-4-6-8-18)24-22(26)21-16-31-14-13-25(21)32(28,29)19-11-9-17(2)10-12-19/h4-12,20-21H,3,13-16H2,1-2H3,(H,24,26)/t20-,21-/m0/s1

> <INCHI_KEY>
InChIKey=NDDSSAGSYFVBTG-SFTDATJTSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
48.97138793351611

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
476.143963396

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H28N2O5S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl (2S)-2-{[(3R)-4-[(4-methylbenzene)sulfonyl]thiomorpholin-3-yl]formamido}-3-phenylpropanoate

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
3.2136578496666672

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MASS>
476.609

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.848618646300345

> <JCHEM_PKA_STRONGEST_BASIC>
-5.226337870530359

> <JCHEM_POLAR_SURFACE_AREA>
92.78

> <JCHEM_REFRACTIVITY>
125.6746

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl (2S)-2-{[(3R)-4-(4-methylbenzenesulfonyl)thiomorpholin-3-yl]formamido}-3-phenylpropanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01712

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3r)-4-(P-Toluenesulfonyl)-1,4-Thiazane-3-Carboxylicacid-L-Phenylalanine Ethyl Ester

$$$$