3D structure for 4-[(7-OXO-7H-THIAZOLO[5,4-E]INDOL-8-YLMETHYL)-AMINO]-N-PYRIDIN-2-YL-BENZENESULFONAMIDE (DB06844)

1712
  -OEChem-10051720513D

46 50  0     0  0  0  0  0  0999 V2000
    5.0794   -1.4459   -0.5299 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5790    2.2502   -0.1257 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3237   -3.4126    1.2347 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4576   -2.3181   -1.6357 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6082   -1.7274    0.7990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8591   -1.3616   -0.2375 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1409   -2.1466    0.5145 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8942    3.1653   -0.8559 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4630    0.1747   -0.9717 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3611    1.3337    1.0800 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9310   -0.1899    0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0519   -1.0944    0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5986   -1.0483    0.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2147   -0.9047    0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8914    1.1669   -0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8198   -2.3644    0.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0284    1.8402   -0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5261   -1.3820   -0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4123   -0.1467   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2832    1.1558   -0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3358   -1.4214   -0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3080   -1.0885    0.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1842   -1.6957   -1.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7010   -1.1080    0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5773   -1.7153   -1.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6317    3.4948   -0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9049    1.2410   -0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9654    2.0817   -0.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4533    3.0987    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8405    2.3342    1.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8941    3.2343    1.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3290   -0.0536    1.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3584   -1.7586    1.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3669   -1.5867   -1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3618   -0.6639   -0.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1561    1.7100   -0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8561   -0.8392    1.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078   -1.9251   -2.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2712   -0.8756    1.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0496   -1.9543   -2.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2660    4.4945   -0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4703    0.3594   -1.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6284    1.9641   -1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    3.7836   -0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2164    2.3962    2.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5082    4.0190    2.0036 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  9  1  0  0  0  0
  1 21  1  0  0  0  0
  2 15  1  0  0  0  0
  2 26  1  0  0  0  0
  3 16  2  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  6 34  1  0  0  0  0
  7 14  2  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 26  2  0  0  0  0
  9 27  1  0  0  0  0
  9 42  1  0  0  0  0
 10 27  1  0  0  0  0
 10 30  2  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  2  0  0  0  0
 17 20  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  2  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 22 37  1  0  0  0  0
 23 25  2  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 43  1  0  0  0  0
 29 31  2  0  0  0  0
 29 44  1  0  0  0  0
 30 31  1  0  0  0  0
 30 45  1  0  0  0  0
 31 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06844

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C1N=C2C=CC3=C(SC=N3)C2=C1CNC1=CC=C(C=C1)S(=O)(=O)NC1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H15N5O3S2/c27-21-15(19-16(25-21)8-9-17-20(19)30-12-24-17)11-23-13-4-6-14(7-5-13)31(28,29)26-18-3-1-2-10-22-18/h1-10,12,23H,11H2,(H,22,26)

> <INCHI_KEY>
MBXKBJLIESPLIK-UHFFFAOYSA-N

> <FORMULA>
C21H15N5O3S2

> <MOLECULAR_WEIGHT>
449.506

> <EXACT_MASS>
449.061630751

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8556074494247499

> <JCHEM_AVERAGE_POLARIZABILITY>
44.38150582885101

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[({7-oxo-7H-[1,3]thiazolo[5,4-e]indol-8-yl}methyl)amino]-N-(pyridin-2-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
1.8520547289999993

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.3600461932702

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.227261047838503

> <JCHEM_PKA_STRONGEST_BASIC>
1.7652090288359585

> <JCHEM_POLAR_SURFACE_AREA>
113.41000000000001

> <JCHEM_REFRACTIVITY>
119.40419999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.16e-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-[(7-OXO-7H-THIAZOLO[5,4-E]INDOL-8-YLMETHYL)-AMINO]-N-PYRIDIN-2-YL-BENZENESULFONAMIDE (DB06844)

Structure for 4-[(7-OXO-7H-THIAZOLO[5,4-E]INDOL-8-YLMETHYL)-AMINO]-N-PYRIDIN-2-YL-BENZENESULFONAMIDE (DB06844)