3D structure for 4-({[(4-METHYLPIPERAZIN-1-YL)AMINO]CARBONOTHIOYL}AMINO)BENZENESULFONAMIDE (DB08202)

891831
  -OEChem-10051721163D

40 41  0     0  0  0  0  0  0999 V2000
   -5.3253    0.7818    0.1247 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4835   -3.4214   -0.3623 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9710    0.0066    1.1749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4362    2.2340    0.1259 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4523    1.1645    0.0819 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1055   -0.5129   -0.0404 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864   -1.7405   -0.1778 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4233   -0.6693   -0.0066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8451    0.1938   -1.3931 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6836    0.8402    1.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5797    1.1600   -1.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9751   -0.5105    1.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8709   -0.1906   -1.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1252    2.4540    0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1004   -1.8745   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9508   -0.3227    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6332    0.3546    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3468    0.9103   -0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8633   -1.2253    0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6989    1.2517   -0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154   -0.8838    0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9433    1.6230    1.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3572    0.7821    2.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1764    1.3382   -2.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8328    1.9632   -1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7221   -1.3144    1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3765   -0.6912    2.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1954   -0.1349   -2.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6108   -0.9736   -1.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4168    3.2783    0.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7338    2.6704   -0.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8095    2.4373    1.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0736   -2.5608   -0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312    0.1384   -0.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270    1.6147   -0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5798   -2.1682    0.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0029    2.2189   -0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9247   -1.5942    0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4476   -0.6383   -1.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0801    0.8841   -2.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2 15  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 33  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 34  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08202

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 4-({[(4-METHYLPIPERAZIN-1-YL)AMINO]CARBONOTHIOYL}AMINO)BENZENESULFONAMIDE (DB08202)

Structure for 4-({[(4-METHYLPIPERAZIN-1-YL)AMINO]CARBONOTHIOYL}AMINO)BENZENESULFONAMIDE (DB08202)