Mrv1652306031608572D          

 17 18  0  0  0  0            999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2534   -2.5038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8661   -3.1746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    1.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    1.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  1  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  2  1  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
 16  3  1  0  0  0  0
 16  8  1  0  0  0  0
 16 12  2  0  0  0  0
 16 13  2  0  0  0  0
 17  4  1  0  0  0  0
 17  9  1  0  0  0  0
 17 14  2  0  0  0  0
 17 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DB12473

> <DATABASE_NAME>
drugbank

> <SMILES>
O=S1(=O)CCN(CN2CCS(=O)(=O)NC2)CN1

> <INCHI_IDENTIFIER>
InChI=1S/C7H16N4O4S2/c12-16(13)3-1-10(5-8-16)7-11-2-4-17(14,15)9-6-11/h8-9H,1-7H2

> <INCHI_KEY>
AJKIRUJIDFJUKJ-UHFFFAOYSA-N

> <FORMULA>
C7H16N4O4S2

> <MOLECULAR_WEIGHT>
284.35

> <EXACT_MASS>
284.061297359

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
26.079476660002886

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1,1-dioxo-1lambda6,2,4-thiadiazinan-4-yl)methyl]-1lambda6,2,4-thiadiazinane-1,1-dione

> <ALOGPS_LOGP>
-2.07

> <JCHEM_LOGP>
-2.465751423666666

> <ALOGPS_LOGS>
-1.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.133652621075884

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.531590018011977

> <JCHEM_PKA_STRONGEST_BASIC>
1.973166023229091

> <JCHEM_POLAR_SURFACE_AREA>
98.82

> <JCHEM_REFRACTIVITY>
60.734500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1,1-dioxo-1lambda6,2,4-thiadiazinan-4-yl)methyl]-1lambda6,2,4-thiadiazinane-1,1-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12473

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Taurolidine

> <SYNONYMS>
Taurolidine

> <PRODUCTS>
Defencath

$$$$