3D structure for 4-Sulfonamide-[4-(Thiomethylaminobutane)]Benzamide (DB04002)

1759
  -OEChem-10051720263D

39 39  0     0  0  0  0  0  0999 V2000
    4.8104    1.4049   -0.0794 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6192    3.7378    0.0037 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585   -2.9016    1.0792 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6793    1.0616    1.0376 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3308    1.3667   -1.4389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0405   -1.8258   -0.7772 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1589    1.4670   -0.1703 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1305    2.9465    0.2044 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3786   -1.8970   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7163   -0.4868   -0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2755   -2.5579   -0.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8462    0.1298    0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1420   -1.2015    0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0678   -2.0613    0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3883    0.3947   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5167   -0.6715   -1.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8521   -0.9606    1.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6526    0.1356   -1.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9880   -0.1533    1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2294    2.0728    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0747   -1.8486    1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2762   -2.5253   -0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8300    0.1563   -0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0080   -0.5330   -1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5706   -2.6253   -1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1059   -3.5765   -0.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375    0.1795    1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7334   -0.5122    0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9349   -1.0694   -1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4439    1.4169   -1.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9922   -0.8758   -2.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5500   -1.3741    2.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9472    0.5510   -2.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5414    0.0415    2.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9359    2.1654    1.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1433    1.4721    0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0885    3.6019   -0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3276    3.3957    1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9751    3.3669   -1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2 20  1  0  0  0  0
  2 39  1  0  0  0  0
  3 14  2  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 29  1  0  0  0  0
  7 12  1  0  0  0  0
  7 20  1  0  0  0  0
  7 30  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04002

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NS(=O)(=O)C1=CC=C(C=C1)C(=O)NCCCCNCS

> <INCHI_IDENTIFIER>
InChI=1S/C12H19N3O3S2/c13-20(17,18)11-5-3-10(4-6-11)12(16)15-8-2-1-7-14-9-19/h3-6,14,19H,1-2,7-9H2,(H,15,16)(H2,13,17,18)

> <INCHI_KEY>
XLYYIFIRODREFK-UHFFFAOYSA-N

> <FORMULA>
C12H19N3O3S2

> <MOLECULAR_WEIGHT>
317.428

> <EXACT_MASS>
317.086782869

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9073712158601737

> <JCHEM_AVERAGE_POLARIZABILITY>
33.89198478398589

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-sulfamoyl-N-{4-[(sulfanylmethyl)amino]butyl}benzamide

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
0.011948110908369133

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.126820795528536

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.478334526684707

> <JCHEM_PKA_STRONGEST_BASIC>
8.015350882302256

> <JCHEM_POLAR_SURFACE_AREA>
101.29

> <JCHEM_REFRACTIVITY>
81.84099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

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-Sulfonamide-[4-(Thiomethylaminobutane)]Benzamide (DB04002)

Structure for 4-Sulfonamide-[4-(Thiomethylaminobutane)]Benzamide (DB04002)