3D structure for 2-[(1S)-1-BENZYL-2-SULFANYLETHYL]-1H-IMIDAZO[4,5-C]PYRIDIN-5-IUM (DB08575)

5289417
  -OEChem-10051721233D

35 37  0     1  0  0  0  0  0999 V2000
    0.7763    4.1464    0.7733 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8861    0.3508    1.1229 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1321    0.7322   -1.0539 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8060   -1.7943    0.7110 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7575    1.8906    0.0898 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9581    1.4177   -0.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4177    1.0032    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4784    3.3793   -0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4919    0.0634   -0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9738   -0.3878    0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1085   -0.1346   -0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9567   -1.0768   -0.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5064   -0.0109    0.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8290   -1.2274    1.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1494   -0.7534   -1.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9901   -1.5923   -0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4496   -2.3267   -0.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9993   -1.2608    0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710   -2.4187    0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1273    1.9000    1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7750    2.1500   -0.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6513    1.3874   -1.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1207    3.4414   -1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3941    3.9744   -0.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5008    0.4016    2.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7739   -1.4616    2.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1668   -1.0186   -1.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9223    0.8851    0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2984   -0.5902   -2.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000    4.0050    1.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4513   -2.4192    1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8245   -2.1203   -1.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0392   -3.2281   -1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7942   -1.3325    1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8550   -3.3919    0.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 30  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 25  1  0  0  0  0
  3  7  2  0  0  0  0
  3 11  1  0  0  0  0
  4 14  2  0  0  0  0
  4 16  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 27  1  0  0  0  0
 13 18  2  0  0  0  0
 13 28  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  CHG  1   4   1
M  END
> <DATABASE_ID>
DB08575

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DCUCDCAIOMIBEA-GFCCVEGCSA-O/SDF?record_type=3d

> <SMILES>
[H][C@](CS)(CC1=CC=CC=C1)C1=NC2=C(N1)C=C[NH+]=C2

> <INCHI_IDENTIFIER>
InChI=1S/C15H15N3S/c19-10-12(8-11-4-2-1-3-5-11)15-17-13-6-7-16-9-14(13)18-15/h1-7,9,12,19H,8,10H2,(H,17,18)/p+1/t12-/m1/s1

> <INCHI_KEY>
DCUCDCAIOMIBEA-GFCCVEGCSA-O

> <FORMULA>
C15H16N3S

> <MOLECULAR_WEIGHT>
270.373

> <EXACT_MASS>
270.106493217

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.04090750083963479

> <JCHEM_AVERAGE_POLARIZABILITY>
29.390735471993068

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2S)-1-phenyl-3-sulfanylpropan-2-yl]-1H-imidazo[4,5-c]pyridin-5-ium

> <ALOGPS_LOGP>
0.64

> <JCHEM_LOGP>
2.9573893049999995

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.325483574137328

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.065600723066384

> <JCHEM_PKA_STRONGEST_BASIC>
5.643108201679179

> <JCHEM_POLAR_SURFACE_AREA>
42.82

> <JCHEM_REFRACTIVITY>
80.21170000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e-03 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 2-[(1S)-1-BENZYL-2-SULFANYLETHYL]-1H-IMIDAZO[4,5-C]PYRIDIN-5-IUM (DB08575)

Structure for 2-[(1S)-1-BENZYL-2-SULFANYLETHYL]-1H-IMIDAZO[4,5-C]PYRIDIN-5-IUM (DB08575)