3D structure for 4-AMINO-N-[(2-SULFANYLETHYL)CARBAMOYL]BENZENESULFONAMIDE (DB08484)

24856357
  -OEChem-10051721213D

30 30  0     0  0  0  0  0  0999 V2000
   -0.4514   -2.0714   -0.1964 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8302    2.7734   -1.2143 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -2.9073   -1.2781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3152   -2.6086    1.1436 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7941   -0.6874    1.4433 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0210   -1.3384   -0.6624 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0636   -0.2203   -0.4314 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0190    2.6953    0.2090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5088   -0.6602   -0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2297   -0.2319   -1.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213    0.0259    1.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1542    0.4352    0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1760    1.5685    0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0633    0.8824   -1.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4549    1.1402    1.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629   -0.7323    0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9491    1.9370    0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622   -1.3727   -1.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1511   -0.7482   -2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0662   -0.2861    2.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2668   -0.0119    1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0693    0.2183   -0.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6189    1.2074   -1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5332    1.6672    2.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1072   -0.3010   -1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0312    2.1473    0.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7863    2.3752    0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5423    3.0060   -0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1012    3.1929    1.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6664    4.0131   -0.7296 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  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 17  1  0  0  0  0
  2 30  1  0  0  0  0
  5 16  2  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  7 25  1  0  0  0  0
  8 13  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 15  2  0  0  0  0
 11 20  1  0  0  0  0
 12 17  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08484

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N3O3S2/c10-7-1-3-8(4-2-7)17(14,15)12-9(13)11-5-6-16/h1-4,16H,5-6,10H2,(H2,11,12,13)

> <INCHI_KEY>
LHVDNDIAMJOEKH-UHFFFAOYSA-N

> <FORMULA>
C9H13N3O3S2

> <MOLECULAR_WEIGHT>
275.348

> <EXACT_MASS>
275.039832677

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9985676298980839

> <JCHEM_AVERAGE_POLARIZABILITY>
26.7293051926187

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-aminobenzenesulfonyl)-3-(2-sulfanylethyl)urea

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
0.03444939333333301

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.10205657656591

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.347908122209882

> <JCHEM_PKA_STRONGEST_BASIC>
2.1120119725565227

> <JCHEM_POLAR_SURFACE_AREA>
101.28999999999999

> <JCHEM_REFRACTIVITY>
68.53050000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

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

3D structure for 4-AMINO-N-[(2-SULFANYLETHYL)CARBAMOYL]BENZENESULFONAMIDE (DB08484)

Structure for 4-AMINO-N-[(2-SULFANYLETHYL)CARBAMOYL]BENZENESULFONAMIDE (DB08484)