9884876
  -OEChem-10051722333D

 43 44  0     0  0  0  0  0  0999 V2000
   -4.2646    1.5489   -0.3427 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8074    1.1117   -1.0296 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8170   -0.7355    1.5941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2903    0.5174   -0.2797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4785    2.8239    0.3274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5301   -2.9290   -0.7209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8826    1.8477   -1.9810 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3532   -1.0420    0.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1421   -2.5307    0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3615   -0.2210    1.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5517   -0.5105    0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7623    0.8669    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5719    1.1563    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7724    1.7003    0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3824   -2.5407   -1.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2852   -4.3705   -0.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9813   -0.3044    0.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0289   -0.2274   -0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0682    0.0386    1.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2022    0.2068   -1.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2417    0.4729    1.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3086    0.5571   -0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1736    2.5632   -1.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5106   -2.8486    1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1021   -3.0439    0.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3235   -1.1642   -0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1846    1.8194    1.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9131    2.7761    0.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9848   -2.9591   -2.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4118   -2.9029   -1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3829   -1.4590   -2.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3782   -4.6592    0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2121   -4.9495   -0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2221   -4.6636   -1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3244    1.2501   -2.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7693    2.8259   -2.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1891   -0.5070   -1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0171   -0.0260    2.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2341    0.2523   -2.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0935    0.7418    1.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0101    3.0991   -2.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6699    3.2402   -1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4794    2.2754   -2.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 22  2  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11719

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CSC1=CC=C(OC2=CC=C(C=C2CN(C)C)S(N)(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H20N2O3S2/c1-18(2)11-12-10-15(23(17,19)20)8-9-16(12)21-13-4-6-14(22-3)7-5-13/h4-10H,11H2,1-3H3,(H2,17,19,20)

> <INCHI_KEY>
VCNSPGHSQPMCFF-UHFFFAOYSA-N

> <FORMULA>
C16H20N2O3S2

> <MOLECULAR_WEIGHT>
352.47

> <EXACT_MASS>
352.09153486

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
36.56996078065309

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(dimethylamino)methyl]-4-[4-(methylsulfanyl)phenoxy]benzene-1-sulfonamide

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
2.649177674

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.348038172884797

> <JCHEM_PKA_STRONGEST_BASIC>
7.271900968381589

> <JCHEM_POLAR_SURFACE_AREA>
72.63

> <JCHEM_REFRACTIVITY>
95.75829999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(dimethylamino)methyl]-4-[4-(methylsulfanyl)phenoxy]benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$