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COMGENEX-ZINC04379154

 MMsINC code: MMs01134857
Type: Neutral
Formula: C18H21FN4OS
SMILES:   s1nc(nc1N1CCC(CC1)C(=O)NC1CC1)Cc1ccc(F)cc1
InChI:   InChI=1/C18H21FN4OS/c19-14-3-1-12(2-4-14)11-16-21-18(25-22-16)23-9-7-13(8-10-23)17(24)20-15-5-6-15/h1-4,13,15H,5-11H2,(H,20,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.457 g/mol  logS: -4.21404  SlogP: 2.76297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435716  Sterimol/B1: 2.94982  Sterimol/B2: 4.25262  Sterimol/B3: 4.9746
  Sterimol/B4: 5.22971  Sterimol/L: 18.2565 
 
 Surface and Volume Properties
  Accessible surface: 630.12  Positive charged surface: 430.481  Negative charged surface: 199.64  Volume: 337.375
  Hydrophobic surface: 500.451  Hydrophilic surface: 129.669
 
 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.