Mrv1572012071516382D          

 19 20  0  0  0  0            999 V2000
   -0.3479    0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0643    0.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3479   -0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3683    0.8187    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7602    0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0643    1.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3683   -0.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0643   -0.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0643    0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3683    1.6374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4766    0.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7602    2.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3683   -1.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0643   -1.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807    0.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4766    1.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3479   -2.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4766    0.4093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807    1.6374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  3  2  0  0  0  0
  4  9  1  6  0  0  0
 10  4  2  0  0  0  0
 11  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  2  0  0  0  0
 17 13  1  0  0  0  0
 17 14  2  0  0  0  0
 18 15  1  0  0  0  0
 19 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06413

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)C[S@@](=O)C(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H15NO2S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17)/t19-/m1/s1

> <INCHI_KEY>
YFGHCGITMMYXAQ-LJQANCHMSA-N

> <FORMULA>
C15H15NO2S

> <MOLECULAR_WEIGHT>
273.35

> <EXACT_MASS>
273.082349901

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
28.204390269511084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(R)-diphenylmethanesulfinyl]acetamide

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
1.5328344403333334

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.252638598305513

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.839766037804056

> <JCHEM_PKA_STRONGEST_BASIC>
-4.362637432497153

> <JCHEM_POLAR_SURFACE_AREA>
60.160000000000004

> <JCHEM_REFRACTIVITY>
77.3886

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
modafinil

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06413

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Armodafinil

> <SYNONYMS>
(–)-2-[(R)-(diphenylmethyl)sulfinyl]acetamide; (−)-(R)-modafinil; (−)-modafinil; (R)-(−)-modafinil; (R)-modafinil; Armodafinil; Armodafinilo; Armodafinilum; R-modafinil

> <PRODUCTS>
Armodafinil; Nuvigil

> <INTERNATIONAL_BRANDS>
Neoresotyl

$$$$