3D structure for (4-sulfamoyl-phenyl)-thiocarbamic acid O-(2-thiophen-3-yl-ethyl) ester (DB03333)

17754181
  -OEChem-10051720133D

35 36  0     0  0  0  0  0  0999 V2000
    4.2125    0.9244    0.2635 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7896    3.4421   -0.6299 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9254   -3.7059   -0.4320 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1687   -1.2976    0.4402 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9164    1.8704    1.3302 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4144    0.1054    0.3362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4678   -2.6540   -0.4169 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    1.7567   -1.2288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5419    0.4513    1.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5179   -0.9515    0.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0905    1.5069    0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8347   -0.1289    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6332   -1.8121   -0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0016   -1.3974   -0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5671    0.2979    0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9009   -2.2389   -0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664   -0.5437    0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7013    1.7365   -0.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0376    2.3650    0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8199   -2.4882   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0924    2.7615   -1.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8912    0.4710    2.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5575    0.6887    1.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1680   -1.0052   -0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8699   -1.6612    1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9784   -1.7477   -0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4150    1.2837    0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0454   -3.2241   -1.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4633   -0.1274    0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2478   -3.5577   -0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5471    1.1858   -1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3982    2.4153    1.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3508    3.1436   -2.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    1.5383   -1.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9300    2.7463   -1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3 20  2  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  7 13  1  0  0  0  0
  7 20  1  0  0  0  0
  7 30  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 21  2  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03333

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NS(=O)(=O)C1=CC=C(NC(=S)OCCC2=CSC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H14N2O3S3/c14-21(16,17)12-3-1-11(2-4-12)15-13(19)18-7-5-10-6-8-20-9-10/h1-4,6,8-9H,5,7H2,(H,15,19)(H2,14,16,17)

> <INCHI_KEY>
NXMUSVRWCFYOTJ-UHFFFAOYSA-N

> <FORMULA>
C13H14N2O3S3

> <MOLECULAR_WEIGHT>
342.457

> <EXACT_MASS>
342.016654394

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.7246432738014498

> <JCHEM_AVERAGE_POLARIZABILITY>
34.35532269496511

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-sulfamoylphenyl)[2-(thiophen-3-yl)ethoxy]carbothioamide

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
3.119723948666666

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.511219889713356

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.580441842331828

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2297530682748206

> <JCHEM_POLAR_SURFACE_AREA>
81.42

> <JCHEM_REFRACTIVITY>
89.16680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for (4-sulfamoyl-phenyl)-thiocarbamic acid O-(2-thiophen-3-yl-ethyl) ester (DB03333)

Structure for (4-sulfamoyl-phenyl)-thiocarbamic acid O-(2-thiophen-3-yl-ethyl) ester (DB03333)