3D structure for Al-6619, [2h-Thieno[3,2-E]-1,2-Thiazine-6-Sulfonamide,2-(3-Hydroxyphenyl)-3-(4-Morpholinyl)-, 1,1-Dioxide] (DB03262)

4369172
  -OEChem-10051720123D

48 51  0     0  0  0  0  0  0999 V2000
   -0.7423   -1.5866   -0.4171 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6907   -1.1450   -0.5981 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1580    0.3626   -0.1373 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1114    3.3184   -0.9875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4961   -1.3999   -1.8330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0157   -2.8917    0.1501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6230   -1.0145   -0.2568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6213    1.2097    0.9545 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5276   -1.5680   -2.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4773    1.5627    0.5453 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4635   -0.7977    0.5037 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4947    1.1595   -1.6213 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4693    1.2936    1.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2844    0.5592    1.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9175    2.3871   -0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499    2.2280    1.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1649   -0.6344   -0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720    0.5662    0.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9442    1.1250    1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9907    2.6643   -1.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6821    2.5100    0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.3463    0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4833    1.1028    0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4148    0.2672    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5247   -1.1891   -0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394   -2.0377    1.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8102   -1.7220   -0.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6249   -2.5707    1.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3603   -2.4128    0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9002    0.6908    2.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1524    2.2330    2.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5469    3.3399   -0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0884    1.8868   -1.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1061    1.5896    1.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3549    3.1725    1.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0254    2.1266    1.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3246    1.7438   -2.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5923    3.3283   -2.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5294    3.0590    0.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0726    1.5827   -0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7406    2.0447    1.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1028   -0.6487   -1.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7744   -2.1675    2.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0532   -3.1086    2.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3613   -2.8300    0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2570    2.1585   -1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2478    0.6534   -2.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9977   -1.0601   -2.6478 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  7  2  0  0  0  0
  3  8  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
  9 27  1  0  0  0  0
  9 48  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 46  1  0  0  0  0
 12 47  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 21  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  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 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  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 41  1  0  0  0  0
 25 27  1  0  0  0  0
 25 42  1  0  0  0  0
 26 28  2  0  0  0  0
 26 43  1  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03262

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NS(=O)(=O)C1=CC2=C(S1)S(=O)(=O)N(C(CN1CCOCC1)=C2)C1=CC(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N3O6S3/c18-28(22,23)16-9-12-8-14(11-19-4-6-26-7-5-19)20(29(24,25)17(12)27-16)13-2-1-3-15(21)10-13/h1-3,8-10,21H,4-7,11H2,(H2,18,22,23)

> <INCHI_KEY>
PZLYYZPXSSNGJS-UHFFFAOYSA-N

> <FORMULA>
C17H19N3O6S3

> <MOLECULAR_WEIGHT>
457.544

> <EXACT_MASS>
457.043597425

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.07200428394016992

> <JCHEM_AVERAGE_POLARIZABILITY>
44.36603743546621

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
1.0215628873333333

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.400477260298313

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.116445149010724

> <JCHEM_PKA_STRONGEST_BASIC>
4.51323414821574

> <JCHEM_POLAR_SURFACE_AREA>
130.24

> <JCHEM_REFRACTIVITY>
108.91810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-01 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-6619, [2h-Thieno[3,2-E]-1,2-Thiazine-6-Sulfonamide,2-(3-Hydroxyphenyl)-3-(4-Morpholinyl)-, 1,1-Dioxide] (DB03262)

Structure for Al-6619, [2h-Thieno[3,2-E]-1,2-Thiazine-6-Sulfonamide,2-(3-Hydroxyphenyl)-3-(4-Morpholinyl)-, 1,1-Dioxide] (DB03262)