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ASINEX-ZINC00502278

 MMsINC code: MMs00137514
Type: Neutral
Formula: C15H11FN2OS
SMILES:   s1c2c(CCC2)c(C#N)c1NC(=O)c1ccc(F)cc1
InChI:   InChI=1/C15H11FN2OS/c16-10-6-4-9(5-7-10)14(19)18-15-12(8-17)11-2-1-3-13(11)20-15/h4-7H,1-3H2,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.0302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.33 g/mol  logS: -4.53938  SlogP: 3.49982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0106051  Sterimol/B1: 2.51084  Sterimol/B2: 2.60975  Sterimol/B3: 2.8891
  Sterimol/B4: 6.88906  Sterimol/L: 16.2952 
 
 Surface and Volume Properties
  Accessible surface: 491.684  Positive charged surface: 269.344  Negative charged surface: 222.34  Volume: 255
  Hydrophobic surface: 394.307  Hydrophilic surface: 97.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.