3D structure for 5-(4-Morpholin-4-Yl-Phenylsulfanyl)-2,4-Quinazolinediamine (DB02001)

3534
  -OEChem-10051719463D

44 47  0     0  0  0  0  0  0999 V2000
    1.0948    2.3464   -0.1638 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8081   -1.4429    0.1917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2812   -0.2148    0.2664 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6878   -1.5332   -0.2559 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6818    0.0124    1.5927 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1708    1.7410    1.7468 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2456   -1.7289    1.4878 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4094   -1.6273   -0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4927    0.5931    0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6590   -2.2231    0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6847   -0.1213    0.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0217    0.3850    0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9469   -0.1225    0.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8407    1.4910   -0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5104    1.5817   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6909    0.4760    0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5847    2.0895   -0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773    0.8998   -0.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0677    0.2341   -0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6448   -0.8889   -0.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4542    0.4481   -1.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    0.6340    1.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1012   -1.3193   -2.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0169   -0.6627   -2.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1498   -1.0474    0.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5411   -2.2210    0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4876   -1.6847   -1.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6790    0.7333   -0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3873    1.5779    0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8227   -3.2379    0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5600   -2.2845    1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5921   -0.1698    1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6079    0.4200    0.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0717   -0.9738    1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6516    1.9037   -1.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1274    0.0693    1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4613    2.9485   -1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6290    0.9399   -2.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5242   -2.1855   -2.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6185   -1.0191   -3.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2251    1.6304    2.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2832    2.6301    1.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6286   -1.4043    2.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6332   -2.5334    1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 20  1  0  0  0  0
  4 25  2  0  0  0  0
  5 22  2  0  0  0  0
  5 25  1  0  0  0  0
  6 22  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7 25  1  0  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  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
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 34  1  0  0  0  0
 14 17  2  0  0  0  0
 14 35  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 38  1  0  0  0  0
 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02001

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC2=C(C(N)=N1)C(SC1=CC=C(C=C1)N1CCOCC1)=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C18H19N5OS/c19-17-16-14(21-18(20)22-17)2-1-3-15(16)25-13-6-4-12(5-7-13)23-8-10-24-11-9-23/h1-7H,8-11H2,(H4,19,20,21,22)

> <INCHI_KEY>
CZLWCJRHDBTCGQ-UHFFFAOYSA-N

> <FORMULA>
C18H19N5OS

> <MOLECULAR_WEIGHT>
353.441

> <EXACT_MASS>
353.131030945

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.4456999464495943

> <JCHEM_AVERAGE_POLARIZABILITY>
37.64224172149771

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{[4-(morpholin-4-yl)phenyl]sulfanyl}quinazoline-2,4-diamine

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
3.118747053

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.66964148200225

> <JCHEM_PKA_STRONGEST_BASIC>
6.593304755079089

> <JCHEM_POLAR_SURFACE_AREA>
90.28999999999999

> <JCHEM_REFRACTIVITY>
104.64800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.75e-02 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 5-(4-Morpholin-4-Yl-Phenylsulfanyl)-2,4-Quinazolinediamine (DB02001)

Structure for 5-(4-Morpholin-4-Yl-Phenylsulfanyl)-2,4-Quinazolinediamine (DB02001)