3D structure for 3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline (DB07486)

11712628
  -OEChem-10051721033D

50 52  0     0  0  0  0  0  0999 V2000
    4.0567    0.2965   -1.2121 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6765    2.7105    0.4865 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0158    2.6669    1.8425 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0612    3.9573    0.0926 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8143    3.4180    1.0884 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3480    1.9047    1.3364 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3714    3.1959   -0.4132 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7637   -2.8879    0.2868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5891    1.4382   -0.5939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9976   -0.6877    0.2494 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968   -3.1916    2.5965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4463   -0.4851    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5653   -1.9893    0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1702   -1.6626   -0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3608   -3.1095    0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1792    0.3609   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3083    1.6235   -0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4800    0.7192   -0.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6971    1.5088   -0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7178    0.1774   -0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816    0.4907   -1.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9503    0.8102   -0.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0883   -0.2978   -1.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4772   -0.4125   -1.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3136    2.7193    0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423    2.4896    0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2635   -1.3462   -0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8510   -1.6238    0.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371   -2.3461   -1.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0132   -2.9073    1.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9992   -3.6296   -0.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5873   -3.9103    0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7383    0.4508   -0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7065   -0.4113    1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5003   -2.1616    0.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7518   -1.9688    1.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9723   -1.7167   -1.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2510   -1.5595   -0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1138   -4.0694    0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1344   -3.1852   -0.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2945   -0.4366    0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3747    1.4255   -1.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5258   -1.0074   -2.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060   -1.2103   -2.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4075   -0.8477    1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1633   -2.1459   -2.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4459   -4.4106   -1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7190   -4.9145    0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1795   -2.4656    3.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7138   -4.1223    2.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 27  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 26  1  0  0  0  0
  7 26  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 30  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 25  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 21  2  0  0  0  0
 19 26  1  0  0  0  0
 20 22  2  0  0  0  0
 20 41  1  0  0  0  0
 21 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  2  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 45  1  0  0  0  0
 29 31  1  0  0  0  0
 29 46  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  2  0  0  0  0
 31 47  1  0  0  0  0
 32 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07486

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=CC=CC(SC2=CC=C(\C=C\C(=O)N3CCOCC3)C(=C2C(F)(F)F)C(F)(F)F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H18F6N2O2S/c22-20(23,24)18-13(5-7-17(30)29-8-10-31-11-9-29)4-6-16(19(18)21(25,26)27)32-15-3-1-2-14(28)12-15/h1-7,12H,8-11,28H2/b7-5+

> <INCHI_KEY>
KLSZVPNVFKKIRD-FNORWQNLSA-N

> <FORMULA>
C21H18F6N2O2S

> <MOLECULAR_WEIGHT>
476.435

> <EXACT_MASS>
476.09931775

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0001964647525351927

> <JCHEM_AVERAGE_POLARIZABILITY>
42.19915160106513

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-{4-[(3-aminophenyl)sulfanyl]-2,3-bis(trifluoromethyl)phenyl}-1-(morpholin-4-yl)prop-2-en-1-one

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
4.6735157990000005

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.2933738547008438

> <JCHEM_POLAR_SURFACE_AREA>
55.56

> <JCHEM_REFRACTIVITY>
113.08189999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.91e-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 3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline (DB07486)

Structure for 3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline (DB07486)