RRP
  Mrv0541 02241214072D          

 30 33  0  0  0  0            999 V2000
   -4.7794   -1.7036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3669   -0.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7794   -0.2746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5419   -0.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1294   -0.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3044   -0.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8919   -0.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3044   -1.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1294   -1.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8919    0.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0669    0.4398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544    1.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0669    1.8688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1706    1.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5831    0.4398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1706   -0.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544   -0.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081    0.4398    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081   -0.3852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081    1.2648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2331    0.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7181   -0.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5027    0.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5027    0.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7181    1.1073    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2172    1.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9316    0.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6461    1.2648    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9316    0.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2172   -0.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 30  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08487

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=N)C1=CC(CN2CCN(CC2=O)S(=O)(=O)C2=CC3=C(S2)C=C(Cl)C=C3)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H19ClN4O3S2/c21-16-5-4-14-9-19(29-17(14)10-16)30(27,28)25-7-6-24(18(26)12-25)11-13-2-1-3-15(8-13)20(22)23/h1-5,8-10H,6-7,11-12H2,(H3,22,23)

> <INCHI_KEY>
PRMSFVUWLBPPLY-UHFFFAOYSA-N

> <FORMULA>
C20H19ClN4O3S2

> <MOLECULAR_WEIGHT>
462.973

> <EXACT_MASS>
462.058709581

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.999961476598863

> <JCHEM_AVERAGE_POLARIZABILITY>
46.53046212257329

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-({4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl}methyl)benzene-1-carboximidamide

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.2645036356666663

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.007120947344365

> <JCHEM_PKA_STRONGEST_BASIC>
11.414258490441279

> <JCHEM_POLAR_SURFACE_AREA>
107.56

> <JCHEM_REFRACTIVITY>
127.3304

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08487

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-({4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-2-OXOPIPERAZIN-1-YL}METHYL)BENZENECARBOXIMIDAMIDE

$$$$