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PUBCHEM-ZINC02911893

 MMsINC code: MMs02958182
Type: Neutral
Formula: C21H26N6OS
SMILES:   s1c2nc(nc(N3CCN(CC3)c3ncccc3)c2c(C)c1C(=O)NC(C)C)C
InChI:   InChI=1/C21H26N6OS/c1-13(2)23-20(28)18-14(3)17-19(24-15(4)25-21(17)29-18)27-11-9-26(10-12-27)16-7-5-6-8-22-16/h5-8,13H,9-12H2,1-4H3,(H,23,28)

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Potential Energy
Epot(MMFF94)=164.013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.546 g/mol  logS: -4.82128  SlogP: 3.16794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581275  Sterimol/B1: 3.52182  Sterimol/B2: 3.62887  Sterimol/B3: 4.42434
  Sterimol/B4: 8.62811  Sterimol/L: 18.5517 
 
 Surface and Volume Properties
  Accessible surface: 694.497  Positive charged surface: 477.478  Negative charged surface: 213.362  Volume: 391.25
  Hydrophobic surface: 557.555  Hydrophilic surface: 136.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.