3D structure for S-[(1-Hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate (DB08217)

40428878
  -OEChem-10051721163D

35 35  0     1  0  0  0  0  0999 V2000
   -2.0409   -0.3198   -0.7148 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9764   -0.1376    0.0755 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6802    1.1584   -0.3029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1360    1.2334    0.5210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1776   -1.2450    0.9902 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978    0.3916   -0.5970 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.2767    1.0359   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5964   -0.9821   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4373   -0.1580    0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1777   -1.2745    0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6401    1.8468   -1.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5208    1.9509    1.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0524   -1.9096   -1.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5221   -1.1493    1.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9984   -0.0620    0.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0723   -0.3791   -1.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8164   -2.2545    0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3154    2.6414   -1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2891    2.3308   -0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4093    1.2215   -2.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1695    2.7960    0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9847    1.4165    2.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5814    2.3767    1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0625   -1.6533   -1.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3839   -1.8512   -2.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -2.9559   -0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5663   -0.9402    0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4832   -2.1768    1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2450   -0.4883    1.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2251    0.9072    1.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2454   -0.8284    1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9773    1.3545   -1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9075   -1.3752   -1.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0984   -0.2929   -0.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8777    0.3904   -2.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2 16  1  0  0  0  0
  3  6  1  0  0  0  0
  3 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  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
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08217

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1(C)C=C(CSS(C)(=O)=O)C(C)(C)N1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H19NO3S2/c1-9(2)6-8(7-15-16(5,13)14)10(3,4)11(9)12/h6,12H,7H2,1-5H3

> <INCHI_KEY>
MXZPGYFBZHBAQM-UHFFFAOYSA-N

> <FORMULA>
C10H19NO3S2

> <MOLECULAR_WEIGHT>
265.393

> <EXACT_MASS>
265.080634859

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.1876998480386086e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
27.513202458810756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(methanesulfonylsulfanyl)methyl]-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-1-ol

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
0.568966306333333

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.760244178708524

> <JCHEM_PKA_STRONGEST_BASIC>
0.3731112026097749

> <JCHEM_POLAR_SURFACE_AREA>
57.61

> <JCHEM_REFRACTIVITY>
68.2297

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.54e-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 S-[(1-Hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate (DB08217)

Structure for S-[(1-Hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate (DB08217)