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COMGENEX-ZINC04716822

 MMsINC code: MMs01154551
Type: Neutral
Formula: C20H29FN4OS
SMILES:   s1nc(nc1N(C(C)C)CCC(=O)NCCC(C)C)Cc1ccc(F)cc1
InChI:   InChI=1/C20H29FN4OS/c1-14(2)9-11-22-19(26)10-12-25(15(3)4)20-23-18(24-27-20)13-16-5-7-17(21)8-6-16/h5-8,14-15H,9-13H2,1-4H3,(H,22,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.543 g/mol  logS: -5.44856  SlogP: 4.03517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719814  Sterimol/B1: 3.11855  Sterimol/B2: 3.9499  Sterimol/B3: 4.80015
  Sterimol/B4: 8.48458  Sterimol/L: 19.1632 
 
 Surface and Volume Properties
  Accessible surface: 708.382  Positive charged surface: 484.332  Negative charged surface: 224.05  Volume: 386.375
  Hydrophobic surface: 550.929  Hydrophilic surface: 157.453
 
 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.