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ASINEX-ZINC01361175

 MMsINC code: MMs00246409
Type: Neutral
Formula: C21H26N4O2S
SMILES:   S(CC(=O)NC(C)(C)C)c1nnc(n1CCc1ccccc1)-c1ccoc1C
InChI:   InChI=1/C21H26N4O2S/c1-15-17(11-13-27-15)19-23-24-20(28-14-18(26)22-21(2,3)4)25(19)12-10-16-8-6-5-7-9-16/h5-9,11,13H,10,12,14H2,1-4H3,(H,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.531 g/mol  logS: -7.0818  SlogP: 4.36239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475401  Sterimol/B1: 2.386  Sterimol/B2: 2.39489  Sterimol/B3: 5.26918
  Sterimol/B4: 11.14  Sterimol/L: 17.9333 
 
 Surface and Volume Properties
  Accessible surface: 703.715  Positive charged surface: 408.331  Negative charged surface: 295.384  Volume: 392.125
  Hydrophobic surface: 548.119  Hydrophilic surface: 155.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.