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IFLAB-ZINC04137869

 MMsINC code: MMs02020696
Type: Neutral
Formula: C11H11FN2OS
SMILES:   s1c2cc(F)ccc2nc1N1CCOCC1
InChI:   InChI=1/C11H11FN2OS/c12-8-1-2-9-10(7-8)16-11(13-9)14-3-5-15-6-4-14/h1-2,7H,3-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.286 g/mol  logS: -3.1856  SlogP: 2.272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339777  Sterimol/B1: 2.70116  Sterimol/B2: 2.95266  Sterimol/B3: 3.11687
  Sterimol/B4: 4.84664  Sterimol/L: 13.2908 
 
 Surface and Volume Properties
  Accessible surface: 420.462  Positive charged surface: 270.895  Negative charged surface: 149.567  Volume: 207.25
  Hydrophobic surface: 374.021  Hydrophilic surface: 46.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.