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PUBCHEM-ZINC00346276

 MMsINC code: MMs02660371
Type: Neutral
Formula: C13H11FOS
SMILES:   S(c1ccccc1CO)c1ccccc1F
InChI:   InChI=1/C13H11FOS/c14-11-6-2-4-8-13(11)16-12-7-3-1-5-10(12)9-15/h1-8,15H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.294 g/mol  logS: -4.29614  SlogP: 3.7356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103727  Sterimol/B1: 2.54147  Sterimol/B2: 3.24855  Sterimol/B3: 4.05672
  Sterimol/B4: 5.93728  Sterimol/L: 12.972 
 
 Surface and Volume Properties
  Accessible surface: 427.21  Positive charged surface: 234.61  Negative charged surface: 192.601  Volume: 217.375
  Hydrophobic surface: 349.448  Hydrophilic surface: 77.762
 
 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.