3D structure for 5-[4-Tert-Butylphenylsulfanyl]-2,4-Quinazolinediamine (DB01958)

3537
  -OEChem-10051719453D

43 45  0     0  0  0  0  0  0999 V2000
   -0.2752    0.9064   -2.0535 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1943   -0.8847    1.0121 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0853    1.4692    0.5079 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4304    2.3693   -0.8132 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7940    0.6079    1.8593 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9246   -0.0500    0.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    0.1847    0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7537   -1.1367    2.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4273    1.2534    1.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1212   -0.5390    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5174    0.6230    0.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5776   -0.0334   -1.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2537    0.6252   -1.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3211    0.8432    0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3815    0.1869   -1.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2706   -0.2878   -1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4260   -0.0498   -0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0887   -1.1010    0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676   -1.5797   -1.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9802    1.2174   -0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5635   -2.3839    0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4149   -2.6288   -0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6326    0.3884    1.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6999   -1.3306    2.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0250   -0.8352    2.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4071   -2.0823    1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7166    1.6176    2.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3822    1.0893    2.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5727    2.0546    0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0231   -0.6887    0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8982   -1.4971   -0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3744    0.1935   -0.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5428    0.8025    1.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4231   -0.3739   -1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589    1.1941    0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465    0.0112   -2.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068   -1.8234   -1.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0521   -3.2225    0.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0326   -3.6414   -0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4548    2.3604   -1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5049    2.6088   -0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1635    1.5446    1.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2432   -0.1746    2.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 18  1  0  0  0  0
  2 23  2  0  0  0  0
  3 20  2  0  0  0  0
  3 23  1  0  0  0  0
  4 20  1  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  5 23  1  0  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  2  0  0  0  0
 12 34  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 37  1  0  0  0  0
 21 22  2  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01958

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)(C)C1=CC=C(SC2=CC=CC3=C2C(N)=NC(N)=N3)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N4S/c1-18(2,3)11-7-9-12(10-8-11)23-14-6-4-5-13-15(14)16(19)22-17(20)21-13/h4-10H,1-3H3,(H4,19,20,21,22)

> <INCHI_KEY>
MNYDVPDMLAJJPB-UHFFFAOYSA-N

> <FORMULA>
C18H20N4S

> <MOLECULAR_WEIGHT>
324.443

> <EXACT_MASS>
324.14086735

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.4408689624940245

> <JCHEM_AVERAGE_POLARIZABILITY>
35.955642329314436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(4-tert-butylphenyl)sulfanyl]quinazoline-2,4-diamine

> <ALOGPS_LOGP>
4.47

> <JCHEM_LOGP>
4.774259916666668

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.66944098478119

> <JCHEM_PKA_STRONGEST_BASIC>
6.584842049511387

> <JCHEM_POLAR_SURFACE_AREA>
77.82

> <JCHEM_REFRACTIVITY>
99.81080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

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-[4-Tert-Butylphenylsulfanyl]-2,4-Quinazolinediamine (DB01958)

Structure for 5-[4-Tert-Butylphenylsulfanyl]-2,4-Quinazolinediamine (DB01958)