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ASINEX-ZINC04967738

 MMsINC code: MMs00416613
Type: Ionized
Formula: C18H21FN5OS+
SMILES:   s1cccc1Cn1nnnc1C[NH+]1CCC(O)(CC1)c1ccccc1F
InChI:   InChI=1/C18H20FN5OS/c19-16-6-2-1-5-15(16)18(25)7-9-23(10-8-18)13-17-20-21-22-24(17)12-14-4-3-11-26-14/h1-6,11,25H,7-10,12-13H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.3552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.464 g/mol  logS: -2.89564  SlogP: 1.8328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085856  Sterimol/B1: 3.49362  Sterimol/B2: 4.06455  Sterimol/B3: 4.10298
  Sterimol/B4: 6.03472  Sterimol/L: 17.0019 
 
 Surface and Volume Properties
  Accessible surface: 606.059  Positive charged surface: 335.565  Negative charged surface: 237.253  Volume: 345
  Hydrophobic surface: 518.386  Hydrophilic surface: 87.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00416612
ASINEX-ZINC04967738