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CHEMBRIDGE-ZINC02339244

 MMsINC code: MMs00707633
Type: Neutral
Formula: C22H26N4OS
SMILES:   Sc1nnc(n1\N=C\c1ccc(OCCC)cc1)-c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C22H26N4OS/c1-5-14-27-19-12-6-16(7-13-19)15-23-26-20(24-25-21(26)28)17-8-10-18(11-9-17)22(2,3)4/h6-13,15H,5,14H2,1-4H3,(H,25,28)/b23-15+

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Potential Energy
Epot(MMFF94)=133.505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.543 g/mol  logS: -8.78885  SlogP: 5.2023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702605  Sterimol/B1: 2.24993  Sterimol/B2: 3.46869  Sterimol/B3: 5.71918
  Sterimol/B4: 10.5015  Sterimol/L: 17.6221 
 
 Surface and Volume Properties
  Accessible surface: 712.532  Positive charged surface: 421.445  Negative charged surface: 291.087  Volume: 395.5
  Hydrophobic surface: 519.805  Hydrophilic surface: 192.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.