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OAKWOOD-ZINC04299225

 MMsINC code: MMs02552816
Type: Neutral
Formula: C11H7F3S
SMILES:   s1cc(cc1)-c1ccccc1C(F)(F)F
InChI:   InChI=1/C11H7F3S/c12-11(13,14)10-4-2-1-3-9(10)8-5-6-15-7-8/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.237 g/mol  logS: -4.52156  SlogP: 4.7454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108586  Sterimol/B1: 2.45059  Sterimol/B2: 3.03633  Sterimol/B3: 3.05189
  Sterimol/B4: 6.25449  Sterimol/L: 11.3154 
 
 Surface and Volume Properties
  Accessible surface: 378.064  Positive charged surface: 133.236  Negative charged surface: 244.828  Volume: 185.5
  Hydrophobic surface: 298.189  Hydrophilic surface: 79.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.