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APOLLO-ZINC02243370

 MMsINC code: MMs00051244
Type: Neutral
Formula: C9H6BrF3OS
SMILES:   BrCC(=O)c1ccccc1SC(F)(F)F
InChI:   InChI=1/C9H6BrF3OS/c10-5-7(14)6-3-1-2-4-8(6)15-9(11,12)13/h1-4H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.11 g/mol  logS: -4.94367  SlogP: 4.296  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0337458  Sterimol/B1: 2.4945  Sterimol/B2: 2.63691  Sterimol/B3: 2.6392
  Sterimol/B4: 7.16459  Sterimol/L: 11.5385 
 
 Surface and Volume Properties
  Accessible surface: 405.992  Positive charged surface: 116.831  Negative charged surface: 289.162  Volume: 199.375
  Hydrophobic surface: 163.477  Hydrophilic surface: 242.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.