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APOLLO-ZINC00111810

 MMsINC code: MMs00042880
Type: Neutral
Formula: C8H8FNOS
SMILES:   SCC(=O)Nc1ccc(F)cc1
InChI:   InChI=1/C8H8FNOS/c9-6-1-3-7(4-2-6)10-8(11)5-12/h1-4,12H,5H2,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.222 g/mol  logS: -2.87041  SlogP: 1.694  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0236503  Sterimol/B1: 2.37144  Sterimol/B2: 2.89883  Sterimol/B3: 3.06467
  Sterimol/B4: 4.8226  Sterimol/L: 12.8151 
 
 Surface and Volume Properties
  Accessible surface: 367.774  Positive charged surface: 192.01  Negative charged surface: 175.764  Volume: 162.125
  Hydrophobic surface: 270.742  Hydrophilic surface: 97.032
 
 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.