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ENAMINE-ZINC03306207

 MMsINC code: MMs01361292
Type: Ionized
Formula: C19H22FN4OS+
SMILES:   s1c2n(nc(c2cc1C(=O)N1CCC[NH+](CC1)C)C)-c1ccc(F)cc1
InChI:   InChI=1/C19H21FN4OS/c1-13-16-12-17(18(25)23-9-3-8-22(2)10-11-23)26-19(16)24(21-13)15-6-4-14(20)5-7-15/h4-7,12H,3,8-11H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.476 g/mol  logS: -4.82926  SlogP: 1.89512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100914  Sterimol/B1: 2.25657  Sterimol/B2: 3.01901  Sterimol/B3: 5.69005
  Sterimol/B4: 9.29945  Sterimol/L: 15.9305 
 
 Surface and Volume Properties
  Accessible surface: 616.822  Positive charged surface: 393.954  Negative charged surface: 218.936  Volume: 349.875
  Hydrophobic surface: 531.963  Hydrophilic surface: 84.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01361291
ENAMINE-ZINC03306207