3D structure for N-({[4-(AMINOSULFONYL)PHENYL]AMINO}CARBONYL)-4-METHYLBENZENESULFONAMIDE (DB08301)

6852128
  -OEChem-10051721183D

39 40  0     0  0  0  0  0  0999 V2000
    3.1782    1.8998   -0.3003 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1114   -0.7581   -0.2057 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9687    2.8728    0.4420 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421    2.1008   -1.7233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0142   -0.0205    0.6667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3509   -0.7804   -1.6419 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5095    0.6708   -1.2467 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6672    1.7015    0.4849 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5870    1.1767    0.7518 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9944   -2.3676    0.3557 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8919    0.3190   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9041    0.7150    0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4851   -0.1885    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6818   -0.6674   -1.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6739    0.0430    1.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0357   -2.2059    0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2537   -1.9298   -0.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2458   -1.2194    1.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1543    0.4021    1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5165   -0.3241   -0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    0.8569    1.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173    0.1308   -0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4945    1.1284   -0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6469   -3.5557    0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0746   -0.4777   -1.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    0.7948    1.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5828    2.0919    1.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0836   -2.6897   -1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8534   -1.4222    2.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8908    0.5121    2.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7515   -0.7870   -1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6074    1.3140    2.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5246   -0.0114   -1.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4218    1.5948    1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7446   -3.8150    1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274   -4.3311   -0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6398   -3.5788   -0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4727   -2.6021    1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0179   -3.1195   -0.3439 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  8  1  0  0  0  0
  1 11  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 13  1  0  0  0  0
  7 23  2  0  0  0  0
  8 23  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
  9 34  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 21  2  0  0  0  0
 12 22  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 24  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 19 30  1  0  0  0  0
 20 22  2  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08301

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H15N3O5S2/c1-10-2-6-13(7-3-10)24(21,22)17-14(18)16-11-4-8-12(9-5-11)23(15,19)20/h2-9H,1H3,(H2,15,19,20)(H2,16,17,18)

> <INCHI_KEY>
HDCXQTPVTAIPNZ-UHFFFAOYSA-N

> <FORMULA>
C14H15N3O5S2

> <MOLECULAR_WEIGHT>
369.416

> <EXACT_MASS>
369.045311985

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0000222587398317

> <JCHEM_AVERAGE_POLARIZABILITY>
35.6915651738876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-methylbenzenesulfonyl)-3-(4-sulfamoylphenyl)urea

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
1.5950360279999998

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.375309694012989

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6011030167085107

> <JCHEM_POLAR_SURFACE_AREA>
135.42999999999998

> <JCHEM_REFRACTIVITY>
90.11270000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.55e-02 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 N-({[4-(AMINOSULFONYL)PHENYL]AMINO}CARBONYL)-4-METHYLBENZENESULFONAMIDE (DB08301)

Structure for N-({[4-(AMINOSULFONYL)PHENYL]AMINO}CARBONYL)-4-METHYLBENZENESULFONAMIDE (DB08301)