9690109
  -OEChem-10051722103D

 34 35  0     1  0  0  0  0  0999 V2000
    0.8422   -1.4760   -0.2983 S   0  0  1  0  0  0  0  0  0  0  0  0
    0.6385   -2.7560    0.4326 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450   -1.6025   -1.3301 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3254   -1.9701    0.8869 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2890   -0.2480    0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7323   -0.5155    0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1468    1.1871    0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3500   -0.7030    0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6751   -0.3180    1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6836    1.9358    1.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1390   -0.9634   -1.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133    1.6803   -1.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0248   -0.5685    0.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0811    3.2462    0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4886   -1.2139   -1.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3842    2.9906   -1.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4315   -1.0164   -0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9314    3.7735   -0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5655   -1.4622   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1246   -0.4426    1.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4768    0.3004   -0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3112   -0.6497    1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3732    0.0328    2.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8038    1.5366    2.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4399   -1.1144   -1.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4217    1.0882   -1.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7590   -0.4138    1.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5073    3.8558    1.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8063   -1.5589   -2.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2711    3.4003   -2.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4825   -1.2103   -0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2419    4.7934   -0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1703   -2.4987    0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0804   -1.8452    1.8638 H   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
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  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
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  2  0  0  0  0
 11 25  1  0  0  0  0
 12 16  2  0  0  0  0
 12 26  1  0  0  0  0
 13 17  2  0  0  0  0
 13 27  1  0  0  0  0
 14 18  2  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06413

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YFGHCGITMMYXAQ-LJQANCHMSA-N/SDF?record_type=3d

> <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

$$$$