2343
  -OEChem-12301821023D

 40 42  0     0  0  0  0  0  0999 V2000
    4.4139    3.1040    0.6416 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2871   -2.2547   -0.1769 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8381    0.5942   -0.8168 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0164   -0.2354    0.2351 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1664   -2.4158   -1.6145 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9964   -3.2403    0.6186 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9844   -0.3918   -1.8758 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1751    1.9867   -1.0669 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2157    0.2304    1.1367 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1978   -2.0369    0.4553 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6915    0.0587    0.5619 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1678   -0.7433    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342    0.3273    0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4831   -0.6626   -0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1891    0.5243   -0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5423   -0.9101    0.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2607    1.5123    0.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5795    1.6108    0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9475   -0.8301    1.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5893   -0.2306    1.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7308    0.2368    0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4536   -0.6887   -0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0481    1.5881    0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5122   -0.2551   -1.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1066    2.0217   -0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8386    1.1001   -1.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9398   -1.5246   -0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1753    1.0546    1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7894    2.3633    1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9751   -0.1465    2.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2687   -1.8237    1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5011    0.4164    2.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7960   -1.2411    1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1199   -0.8744    0.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2478    0.7514    1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2076   -1.7464   -0.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4842    2.3150    0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0820   -0.9726   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3608    3.0769   -0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6626    1.4377   -1.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  2  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
  9 28  1  0  0  0  0
 10 16  2  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 17  2  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 19 30  1  0  0  0  0
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 20 21  1  0  0  0  0
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 23 25  2  0  0  0  0
 23 37  1  0  0  0  0
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 25 26  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00562

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NS(=O)(=O)C1=CC2=C(C=C1Cl)N=C(CSCC1=CC=CC=C1)NS2(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H14ClN3O4S3/c16-11-6-12-14(7-13(11)25(17,20)21)26(22,23)19-15(18-12)9-24-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,18,19)(H2,17,20,21)

> <INCHI_KEY>
NDTSRXAMMQDVSW-UHFFFAOYSA-N

> <FORMULA>
C15H14ClN3O4S3

> <MOLECULAR_WEIGHT>
431.937

> <EXACT_MASS>
430.983495728

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
41.49783414284122

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(benzylsulfanyl)methyl]-6-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazine-7-sulfonamide

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
1.8407870076666661

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.914922423405553

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.183147481465138

> <JCHEM_PKA_STRONGEST_BASIC>
-4.733230877691674

> <JCHEM_POLAR_SURFACE_AREA>
118.69

> <JCHEM_REFRACTIVITY>
104.14070000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(benzylsulfanyl)methyl]-6-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazine-7-sulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$