3D structure for Al-6629, [2h-Thieno[3,2-E]-1,2-Thiazine-6-Sulfonamide,2-(3-Methoxyphenyl)-3-(4-Morpholinyl)-, 1,1-Dioxide] (DB03598)

4369171
  -OEChem-10051720183D

51 54  0     0  0  0  0  0  0999 V2000
   -0.8679   -1.5703   -0.2762 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8240   -1.2583   -0.5678 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3593    0.1767   -0.2749 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8123    3.4768   -1.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5860   -1.4647   -1.6938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1090   -2.8464    0.3667 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4438   -1.4465   -1.7184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7681   -1.2226   -0.3177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8872    1.0727    0.7463 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1998    1.7591    0.5693 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2787   -0.6772    0.6248 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6805    0.8633   -1.8163 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1720    1.5160    1.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0335    0.7005    1.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6424    2.4901   -0.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3281    2.5062    1.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3347   -0.6562   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4069    0.5821    0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158    1.2176    0.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7358    2.7421   -1.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3816    2.7589    0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6253   -1.1779    0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7398    1.0713    0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6208    0.1636   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3912   -1.0667   -0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1690   -1.7765    1.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6982   -1.5529   -0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4760   -2.2629    1.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2407   -2.1510    0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7714   -1.9672   -1.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6006    0.9837    2.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8056    2.4704    1.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2240    3.4511   -0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8487    1.9257   -1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7846    1.9365    1.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9833    3.4667    1.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3475    2.2400    1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1191    1.8060   -2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3364    3.3391   -2.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1942    3.3670    0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8199    1.8219   -0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0465    2.0302    0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9815   -0.6003   -1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5812   -1.8698    2.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974   -2.7285    2.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2481   -2.5496    0.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4793    1.8658   -1.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3886    0.3136   -2.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -3.0490   -1.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3898   -1.4300   -0.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2179   -1.7985   -2.6592 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 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  2 24  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  2  0  0  0  0
  3 12  1  0  0  0  0
  3 24  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  7 27  1  0  0  0  0
  7 30  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 21  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 24  2  0  0  0  0
 23 42  1  0  0  0  0
 25 27  1  0  0  0  0
 25 43  1  0  0  0  0
 26 28  2  0  0  0  0
 26 44  1  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03598

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=CC(=C1)N1C(CN2CCOCC2)=CC2=C(SC(=C2)S(N)(=O)=O)S1(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H21N3O6S3/c1-26-16-4-2-3-14(11-16)21-15(12-20-5-7-27-8-6-20)9-13-10-17(29(19,22)23)28-18(13)30(21,24)25/h2-4,9-11H,5-8,12H2,1H3,(H2,19,22,23)

> <INCHI_KEY>
XSUAVPPTKHUTDX-UHFFFAOYSA-N

> <FORMULA>
C18H21N3O6S3

> <MOLECULAR_WEIGHT>
471.571

> <EXACT_MASS>
471.059247489

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.06420175204509537

> <JCHEM_AVERAGE_POLARIZABILITY>
46.14211398015034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3-methoxyphenyl)-3-[(morpholin-4-yl)methyl]-1,1-dioxo-2H-1lambda6-thieno[3,2-e][1,2]thiazine-6-sulfonamide

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
1.1674569433333342

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.141017062635079

> <JCHEM_PKA_STRONGEST_BASIC>
4.508678412270549

> <JCHEM_POLAR_SURFACE_AREA>
119.24

> <JCHEM_REFRACTIVITY>
113.40040000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.34e-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 Al-6629, [2h-Thieno[3,2-E]-1,2-Thiazine-6-Sulfonamide,2-(3-Methoxyphenyl)-3-(4-Morpholinyl)-, 1,1-Dioxide] (DB03598)

Structure for Al-6629, [2h-Thieno[3,2-E]-1,2-Thiazine-6-Sulfonamide,2-(3-Methoxyphenyl)-3-(4-Morpholinyl)-, 1,1-Dioxide] (DB03598)