3D structure for (R)-(+)9B-(3-METHYL)PHENYL-2,3-DIHYDROTHIAZOLO[2,3-A]ISOINDOL-5(9BH)-ONE (DB07472)

444703
  -OEChem-10051721033D

35 38  0     1  0  0  0  0  0999 V2000
    0.3064   -1.4126   -2.2463 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652   -1.6805    1.9639 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5772   -1.4759    0.3265 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1446   -0.4784   -0.6625 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1883    0.5902   -0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2631   -2.8518    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6609   -3.0217   -1.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2764    0.0346   -0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    0.2625    0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6515   -1.0712    1.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3885    1.7798   -1.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8392   -0.0363    0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0484    1.0767    1.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0144    0.5766   -1.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    2.6246   -0.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1341    0.4327    1.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2422    2.2770    0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3094    1.0456   -1.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8693    0.9736    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7333    0.3544    2.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8135   -3.0003    0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8042   -3.5447    0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7353   -3.2107   -1.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1167   -3.8358   -1.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7604    2.0630   -1.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2812   -0.4413    1.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6910    0.7981    1.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6015    0.6727   -2.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927    3.5636   -1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0402    2.9488    0.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8796    1.4728   -2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8781    1.3452    0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4300   -0.5674    2.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4125    1.2111    3.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8277    0.3508    2.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 12 16  2  0  0  0  0
 12 26  1  0  0  0  0
 13 17  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  2  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07472

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC(=CC=C1)[C@]12SCCN1C(=O)C1=CC=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C17H15NOS/c1-12-5-4-6-13(11-12)17-15-8-3-2-7-14(15)16(19)18(17)9-10-20-17/h2-8,11H,9-10H2,1H3/t17-/m1/s1

> <INCHI_KEY>
FQVDJZWFSZSGGA-QGZVFWFLSA-N

> <FORMULA>
C17H15NOS

> <MOLECULAR_WEIGHT>
281.372

> <EXACT_MASS>
281.087434797

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
8.734721418692017e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
30.29063860374776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9bR)-9b-(3-methylphenyl)-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindol-5-one

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
4.130055387666667

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0587509412752767

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
83.28790000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$

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 (R)-(+)9B-(3-METHYL)PHENYL-2,3-DIHYDROTHIAZOLO[2,3-A]ISOINDOL-5(9BH)-ONE (DB07472)

Structure for (R)-(+)9B-(3-METHYL)PHENYL-2,3-DIHYDROTHIAZOLO[2,3-A]ISOINDOL-5(9BH)-ONE (DB07472)