3D structure for (4s-Trans)-4-(Methylamino)-5,6-Dihydro-6-Methyl-4h-Thieno(2,3-B)Thiopyran-2-Sulfonamide-7,7-Dioxide (DB04081)

5288859
  -OEChem-10051720283D

32 33  0     1  0  0  0  0  0999 V2000
    1.6734    1.6547   -0.1842 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2767    1.3803   -0.1918 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8332   -0.0080    0.0944 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103    2.4600    1.0180 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5957    2.2215   -1.5137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3567   -1.0816    0.9212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2217    1.3684    0.3495 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5959   -2.3627   -0.6804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1263   -0.3731   -1.5466 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9813    0.4107   -0.1391 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3913   -1.5459    0.5172 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6478   -0.7112    0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1720   -0.6950    0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2409    0.6460   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3144    1.0726    0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1909   -1.1221    0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0787   -0.0969    0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7613   -3.2179   -0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446   -0.0008   -1.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823   -2.2108    1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4704   -0.2448    1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5229   -1.3512    1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5369    1.8786   -0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3063    1.5060    1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1314    0.3454    0.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5020   -2.1329    0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207   -1.7729   -1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7029   -2.6741   -0.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7408   -3.9790   -1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7614   -3.7524    0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9169   -1.3305   -1.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9945   -0.0066   -1.9572 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 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 27  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  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 16  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  2  0  0  0  0
 16 26  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04081

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(C)C[C@]([H])(NC)C2=C(SC(=C2)S(N)(=O)=O)S1(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N2O4S3/c1-5-3-7(11-2)6-4-8(18(10,14)15)16-9(6)17(5,12)13/h4-5,7,11H,3H2,1-2H3,(H2,10,14,15)/t5-,7-/m0/s1

> <INCHI_KEY>
PYXFWOIZPYXNRU-FSPLSTOPSA-N

> <FORMULA>
C9H14N2O4S3

> <MOLECULAR_WEIGHT>
310.413

> <EXACT_MASS>
310.011569016

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.35087453322153345

> <JCHEM_AVERAGE_POLARIZABILITY>
29.540481000775433

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S)-2-methyl-4-(methylamino)-1,1-dioxo-2H,3H,4H-1lambda6-thieno[2,3-b]thiopyran-6-sulfonamide

> <ALOGPS_LOGP>
-0.59

> <JCHEM_LOGP>
-0.47771890553418905

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.783703144902987

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.157963089475206

> <JCHEM_PKA_STRONGEST_BASIC>
6.859431092627011

> <JCHEM_POLAR_SURFACE_AREA>
106.32999999999998

> <JCHEM_REFRACTIVITY>
67.7125

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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 (4s-Trans)-4-(Methylamino)-5,6-Dihydro-6-Methyl-4h-Thieno(2,3-B)Thiopyran-2-Sulfonamide-7,7-Dioxide (DB04081)

Structure for (4s-Trans)-4-(Methylamino)-5,6-Dihydro-6-Methyl-4h-Thieno(2,3-B)Thiopyran-2-Sulfonamide-7,7-Dioxide (DB04081)