5356
  -OEChem-11132011393D

 32 33  0     1  0  0  0  0  0999 V2000
   -2.6129   -1.1106   -0.1204 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -0.1081   -0.0652 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7082   -1.2599   -1.5601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1058   -2.1923    0.7025 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6475   -0.7868    1.1328 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5261   -0.6286   -1.3788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7741    0.3526    0.2582 N   0  0  2  0  0  0  0  0  0  0  0  0
    4.6325    1.5358    0.0144 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7109    0.6526   -0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2219   -0.6692    0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7669    1.8079    0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3658    1.6009   -0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3340    0.2414    0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2926    0.2634   -1.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4117    0.1130    1.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353    0.0268    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6813    0.1557   -1.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8005    0.0054    1.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8198    0.5724   -1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7051    0.8733    0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1515   -0.6257    1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9038   -1.4820    0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1832    2.7384   -0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7090    1.9276    1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3927    1.5500   -1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7433    2.4597   -0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2788    0.3618   -1.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755    0.0968    2.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1551    0.1804   -2.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3680   -0.0877    2.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0016    1.9696   -0.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    1.8627    0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08329

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NS(=O)(=O)C1=CC=C(C=C1)N1CCCCS1(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N2O4S2/c11-18(15,16)10-5-3-9(4-6-10)12-7-1-2-8-17(12,13)14/h3-6H,1-2,7-8H2,(H2,11,15,16)

> <INCHI_KEY>
HMHVCUVYZFYAJI-UHFFFAOYSA-N

> <FORMULA>
C10H14N2O4S2

> <MOLECULAR_WEIGHT>
290.359

> <EXACT_MASS>
290.039498326

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.8271222541726526e-11

> <JCHEM_AVERAGE_POLARIZABILITY>
27.86037121930325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(1,1-dioxo-1lambda6,2-thiazinan-2-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
0.37

> <JCHEM_LOGP>
-0.2659214819999998

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.54865541075375

> <JCHEM_POLAR_SURFACE_AREA>
97.53999999999999

> <JCHEM_REFRACTIVITY>
67.4606

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(1,1-dioxo-1lambda6,2-thiazinan-2-yl)benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$