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COMGENEX-ZINC04926913

 MMsINC code: MMs01170208
Type: Neutral
Formula: C19H15FN2O2S
SMILES:   s1c2n(Cc3cc(F)ccc3)c(cc2cc1)C(=O)NCc1occc1
InChI:   InChI=1/C19H15FN2O2S/c20-15-4-1-3-13(9-15)12-22-17(10-14-6-8-25-19(14)22)18(23)21-11-16-5-2-7-24-16/h1-10H,11-12H2,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.405 g/mol  logS: -5.86844  SlogP: 4.946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104883  Sterimol/B1: 2.11729  Sterimol/B2: 3.94476  Sterimol/B3: 4.86261
  Sterimol/B4: 7.33006  Sterimol/L: 15.116 
 
 Surface and Volume Properties
  Accessible surface: 543.873  Positive charged surface: 245.682  Negative charged surface: 292.193  Volume: 316.75
  Hydrophobic surface: 477.193  Hydrophilic surface: 66.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.