MPX
  Mrv0541 02241213562D          

 21 22  0  0  0  0            999 V2000
    1.5874    2.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019    2.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019    1.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5874    1.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8729    1.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8729    2.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5874    0.4767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8729    0.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1584    0.4767    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8729   -0.7608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1584   -1.1733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1584   -1.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5560   -2.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2705   -1.9983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9850   -2.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2705   -1.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5560   -0.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5874    3.7767    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5874    4.6017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4124    3.7767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7624    3.7767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 18  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  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  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08202

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCN(CC1)NC(=S)NC1=CC=C(C=C1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H19N5O2S2/c1-16-6-8-17(9-7-16)15-12(20)14-10-2-4-11(5-3-10)21(13,18)19/h2-5H,6-9H2,1H3,(H2,13,18,19)(H2,14,15,20)

> <INCHI_KEY>
BPPLIZHQOIGRPZ-UHFFFAOYSA-N

> <FORMULA>
C12H19N5O2S2

> <MOLECULAR_WEIGHT>
329.442

> <EXACT_MASS>
329.098016257

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.3850558208816721

> <JCHEM_AVERAGE_POLARIZABILITY>
33.89272765730266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-methylpiperazin-1-yl)-3-(4-sulfamoylphenyl)thiourea

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
0.08972503966666658

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.728605772404096

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.303851228610531

> <JCHEM_PKA_STRONGEST_BASIC>
6.797600480429604

> <JCHEM_POLAR_SURFACE_AREA>
90.69999999999999

> <JCHEM_REFRACTIVITY>
88.88999999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08202

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-({[(4-METHYLPIPERAZIN-1-YL)AMINO]CARBONOTHIOYL}AMINO)BENZENESULFONAMIDE

$$$$