Mrv1718010311711362D          

 25 27  0  0  0  0            999 V2000
    0.3536    0.8328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3613    0.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3613   -0.4007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536   -0.8171    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550   -1.5321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9429   -1.3986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0686    0.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0686   -0.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4987    0.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4987   -0.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836   -0.8171    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8051   -1.5321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7951   -1.3986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2137   -0.8171    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9287   -0.4007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0686   -0.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7993   -0.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4987   -0.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7443   -2.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0450   -1.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2293   -0.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9287   -0.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536    1.6579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0686    2.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 24  1  1  0  0  0
  2  3  1  0  0  0  0
  3 16  1  0  0  0  0
  3  4  1  0  0  0  0
  4  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  2  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 21  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03221

> <DATABASE_NAME>
drugbank

> <SMILES>
CN[C@@H]1CN(C2=CC(OC)=CC=C2)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H17N3O5S3/c1-16-12-8-17(9-4-3-5-10(6-9)22-2)25(20,21)14-11(12)7-13(23-14)24(15,18)19/h3-7,12,16H,8H2,1-2H3,(H2,15,18,19)/t12-/m1/s1

> <INCHI_KEY>
RMOXCYSVWCHXII-GFCCVEGCSA-N

> <FORMULA>
C14H17N3O5S3

> <MOLECULAR_WEIGHT>
403.497

> <EXACT_MASS>
403.033032739

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
38.96155015670875

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
0.5579611400891828

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.166352990858122

> <JCHEM_PKA_STRONGEST_BASIC>
6.441958697867372

> <JCHEM_POLAR_SURFACE_AREA>
118.8

> <JCHEM_REFRACTIVITY>
92.78279999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-2-(3-methoxyphenyl)-4-(methylamino)-1,1-dioxo-3H,4H-1lambda6-thieno[3,2-e][1,2]thiazine-6-sulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03221

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00491

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
AL7099A

$$$$