3D structure for 5-Phenylsulfanyl-2,4-Quinazolinediamine (DB04163)

446244
  -OEChem-10051720293D

31 33  0     0  0  0  0  0  0999 V2000
   -1.3000   -1.6357    1.3865 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0577    0.6636   -0.5344 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4110    2.0244    0.5809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5245    1.1422    1.4585 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3642    2.9772   -0.2938 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0737   -0.3574    0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2962   -1.5089    0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3060   -0.4313   -0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6833    0.9081    0.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7444   -2.7451    0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7303   -1.6813   -0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629   -2.8310   -0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2888   -0.5640    0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5694    1.8318   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9866   -0.4219   -0.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3641    0.1314    0.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7605    0.4163   -1.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1381    0.9695    0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8362    1.1120   -1.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1724   -3.6589    0.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6802   -1.7757   -1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3205   -3.7920   -0.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1863   -0.9699   -1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6150    0.0328    1.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7813    0.4680    2.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7236    2.1113    1.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5313    0.5210   -2.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9760    1.5110    0.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4400    1.7631   -1.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0428    3.8771    0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2455    2.8835   -0.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  2  0  0  0  0
  3  9  2  0  0  0  0
  3 14  1  0  0  0  0
  4  9  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 14  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 18  2  0  0  0  0
 16 24  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04163

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H12N4S/c15-13-12-10(17-14(16)18-13)7-4-8-11(12)19-9-5-2-1-3-6-9/h1-8H,(H4,15,16,17,18)

> <INCHI_KEY>
BUFDQCGCADQQQY-UHFFFAOYSA-N

> <FORMULA>
C14H12N4S

> <MOLECULAR_WEIGHT>
268.337

> <EXACT_MASS>
268.078267094

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.43941813863657725

> <JCHEM_AVERAGE_POLARIZABILITY>
27.92420095525498

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(phenylsulfanyl)quinazoline-2,4-diamine

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
3.229203646

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.669381601454177

> <JCHEM_PKA_STRONGEST_BASIC>
6.582277511869827

> <JCHEM_POLAR_SURFACE_AREA>
77.82

> <JCHEM_REFRACTIVITY>
81.14490000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e-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-Phenylsulfanyl-2,4-Quinazolinediamine (DB04163)

Structure for 5-Phenylsulfanyl-2,4-Quinazolinediamine (DB04163)