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ASINEX-ZINC01342977

 MMsINC code: MMs00240704
Type: Neutral
Formula: C20H24N4OS2
SMILES:   s1cc(nc1NC(=O)CSc1nc(nc2c1cccc2)C(C)C)C(C)(C)C
InChI:   InChI=1/C20H24N4OS2/c1-12(2)17-21-14-9-7-6-8-13(14)18(24-17)26-11-16(25)23-19-22-15(10-27-19)20(3,4)5/h6-10,12H,11H2,1-5H3,(H,22,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.571 g/mol  logS: -6.24941  SlogP: 5.238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281157  Sterimol/B1: 2.37485  Sterimol/B2: 2.57314  Sterimol/B3: 4.87439
  Sterimol/B4: 9.17473  Sterimol/L: 19.6146 
 
 Surface and Volume Properties
  Accessible surface: 685.525  Positive charged surface: 413.289  Negative charged surface: 266.951  Volume: 385
  Hydrophobic surface: 478.501  Hydrophilic surface: 207.024
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.