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CHEMDIV-ZINC04142259

 MMsINC code: MMs00928974
Type: Ionized
Formula: C20H23FN3O2S+
SMILES:   s1c2cc(n(c2cc1)Cc1ccc(F)cc1)C(=O)NCC[NH+]1CCOCC1
InChI:   InChI=1/C20H22FN3O2S/c21-16-3-1-15(2-4-16)14-24-17-5-12-27-19(17)13-18(24)20(25)22-6-7-23-8-10-26-11-9-23/h1-5,12-13H,6-11,14H2,(H,22,25)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.487 g/mol  logS: -3.71825  SlogP: 1.8015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067621  Sterimol/B1: 3.12074  Sterimol/B2: 3.79795  Sterimol/B3: 4.39192
  Sterimol/B4: 8.20093  Sterimol/L: 16.82 
 
 Surface and Volume Properties
  Accessible surface: 646.019  Positive charged surface: 412.872  Negative charged surface: 233.147  Volume: 364.875
  Hydrophobic surface: 567.262  Hydrophilic surface: 78.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00928973
CHEMDIV-ZINC04142259