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ASINEX-ZINC00176123

 MMsINC code: MMs00084853
Type: Neutral
Formula: C10H7FN2OS
SMILES:   s1ccnc1NC(=O)c1cc(F)ccc1
InChI:   InChI=1/C10H7FN2OS/c11-8-3-1-2-7(6-8)9(14)13-10-12-4-5-15-10/h1-6H,(H,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.3472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.243 g/mol  logS: -3.12122  SlogP: 2.5345  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.11779e-07  Sterimol/B1: 2.1786  Sterimol/B2: 2.1914  Sterimol/B3: 2.7743
  Sterimol/B4: 5.12932  Sterimol/L: 13.6906 
 
 Surface and Volume Properties
  Accessible surface: 396.04  Positive charged surface: 195.388  Negative charged surface: 200.652  Volume: 187.875
  Hydrophobic surface: 328.491  Hydrophilic surface: 67.549
 
 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.