INL
  Mrv0541 02231217032D          

 30 33  0  0  0  0            999 V2000
   -3.9334    0.3596    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7584    0.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9334   -0.4654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9334    1.1846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1084    0.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6235   -0.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389   -0.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389    0.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6235    1.0270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1244   -0.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4099   -0.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4099    0.7721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1244    1.1846    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5117    1.9130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7371    1.9130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045   -0.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0190   -1.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0190   -2.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045   -2.9404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4099   -2.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4099   -1.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045   -1.2904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0190    0.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045    1.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045    2.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0190    2.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7335    2.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7335    1.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4479    0.7721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624    1.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03598

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=CC(=C1)N1C(CN2CCOCC2)=CC2=C(SC(=C2)S(N)(=O)=O)S1(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H21N3O6S3/c1-26-16-4-2-3-14(11-16)21-15(12-20-5-7-27-8-6-20)9-13-10-17(29(19,22)23)28-18(13)30(21,24)25/h2-4,9-11H,5-8,12H2,1H3,(H2,19,22,23)

> <INCHI_KEY>
XSUAVPPTKHUTDX-UHFFFAOYSA-N

> <FORMULA>
C18H21N3O6S3

> <MOLECULAR_WEIGHT>
471.571

> <EXACT_MASS>
471.059247489

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.06420175204509537

> <JCHEM_AVERAGE_POLARIZABILITY>
46.14211398015034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3-methoxyphenyl)-3-[(morpholin-4-yl)methyl]-1,1-dioxo-2H-1lambda6-thieno[3,2-e][1,2]thiazine-6-sulfonamide

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
1.1674569433333342

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.141017062635079

> <JCHEM_PKA_STRONGEST_BASIC>
4.508678412270549

> <JCHEM_POLAR_SURFACE_AREA>
119.24

> <JCHEM_REFRACTIVITY>
113.40040000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03598

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01889

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Al-6629, [2h-Thieno[3,2-E]-1,2-Thiazine-6-Sulfonamide,2-(3-Methoxyphenyl)-3-(4-Morpholinyl)-, 1,1-Dioxide]

$$$$