745
  Mrv0541 02231214582D          

 19 20  0  0  1  0            999 V2000
    3.0791    0.2846    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.3472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  3 19  2  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 19  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00745

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)CS(=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)

> <INCHI_KEY>
YFGHCGITMMYXAQ-UHFFFAOYSA-N

> <FORMULA>
C15H15NO2S

> <MOLECULAR_WEIGHT>
273.35

> <EXACT_MASS>
273.082349419

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.014256012395424065

> <JCHEM_AVERAGE_POLARIZABILITY>
28.71469098957099

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-diphenylmethanesulfinylacetamide

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
1.5328344403333334

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.250292754554497

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.839766037769785

> <JCHEM_PKA_STRONGEST_BASIC>
-4.362637432497151

> <JCHEM_POLAR_SURFACE_AREA>
60.16

> <JCHEM_REFRACTIVITY>
77.38860000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00745

> <SECONDARY_ACCESSION_NUMBERS>
APRD00534

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Modafinil

> <SYNONYMS>
2-((diphenylmethyl)sulfinyl)acetamide; Modafinil; Modafinilo; Modafinilum

> <PRODUCTS>
Alertec; Apo-modafinil; Auro-modafinil; Bio-modafinil; Ipg-modafinil; Jamp Modafinil; Mar-modafinil; Modafinil; Modafinil Tablets; Provigil; Teva-modafinil

> <INTERNATIONAL_BRANDS>
Alertex; Aspendos; Forcilin; Mentix; Modasomil; Modavigil; Modiodal; Provake; Resotyl; Sparlon; Stavigile; Vigicer; Vigil; Zalux

$$$$