3D structure for 5-AMINO-2-{4-[(4-AMINOPHENYL)SULFANYL]PHENYL}-1H-ISOINDOLE-1,3(2H)-DIONE (DB07971)

1202104
  -OEChem-10051721123D

41 44  0     0  0  0  0  0  0999 V2000
    3.8860    2.2278    0.4703 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9651    2.2802   -0.5214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6028   -1.9921    0.7529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7987    0.3073    0.1440 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6733   -0.2538   -0.5769 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8988   -2.7819   -0.8003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0585    0.2445   -0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6593   -1.0132    0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8774    1.1012   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2134   -0.9881    0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4416    0.7625    0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3795    0.5374   -0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5576   -2.0514    0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3083   -0.4967   -0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418    0.1869    1.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    1.7863   -0.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9007   -1.7803    0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2014    1.6550    0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7614    0.6324    1.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3219    2.2318   -0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7865    0.7319    0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5906    0.0976   -1.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6800    0.2065    1.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1894   -1.5999   -0.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2933   -1.0703   -1.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3826   -0.9614    0.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6816    1.5299   -0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2440   -3.0394    0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1261   -0.5899    1.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6460    2.2390   -1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6325   -2.5777    0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    0.1768    1.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6489    3.0255   -1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3495   -0.9987   -0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9743    0.6647   -0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9022    0.4955   -1.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8424    0.6902    1.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1347   -1.5580   -2.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0777   -1.3646    1.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7607   -3.2438   -1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5503   -3.1649   -0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 21  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6 24  1  0  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  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
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  2  0  0  0  0
 12 27  1  0  0  0  0
 13 17  2  0  0  0  0
 13 28  1  0  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 29  1  0  0  0  0
 16 20  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 36  1  0  0  0  0
 23 26  2  0  0  0  0
 23 37  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 38  1  0  0  0  0
 26 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07971

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=CC=C(SC2=CC=C(C=C2)N2C(=O)C3=C(C=C(N)C=C3)C2=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H15N3O2S/c21-12-1-6-15(7-2-12)26-16-8-4-14(5-9-16)23-19(24)17-10-3-13(22)11-18(17)20(23)25/h1-11H,21-22H2

> <INCHI_KEY>
FQQVTDIBUYSVHM-UHFFFAOYSA-N

> <FORMULA>
C20H15N3O2S

> <MOLECULAR_WEIGHT>
361.417

> <EXACT_MASS>
361.088497429

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0006763779835332785

> <JCHEM_AVERAGE_POLARIZABILITY>
38.569450261545384

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-amino-2-{4-[(4-aminophenyl)sulfanyl]phenyl}-2,3-dihydro-1H-isoindole-1,3-dione

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
3.105955108333333

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.8304945811876165

> <JCHEM_POLAR_SURFACE_AREA>
89.42

> <JCHEM_REFRACTIVITY>
106.07400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.08e-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 5-AMINO-2-{4-[(4-AMINOPHENYL)SULFANYL]PHENYL}-1H-ISOINDOLE-1,3(2H)-DIONE (DB07971)

Structure for 5-AMINO-2-{4-[(4-AMINOPHENYL)SULFANYL]PHENYL}-1H-ISOINDOLE-1,3(2H)-DIONE (DB07971)