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APOLLO-ZINC02560240

 MMsINC code: MMs00053835
Type: Neutral
Formula: C9H7F3O2S
SMILES:   S(C(F)(F)F)c1ccc(cc1)CC(O)=O
InChI:   InChI=1/C9H7F3O2S/c10-9(11,12)15-7-3-1-6(2-4-7)5-8(13)14/h1-4H,5H2,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.1871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.213 g/mol  logS: -3.5761  SlogP: 3.34547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727571  Sterimol/B1: 2.75425  Sterimol/B2: 2.7755  Sterimol/B3: 3.49425
  Sterimol/B4: 4.80691  Sterimol/L: 13.2549 
 
 Surface and Volume Properties
  Accessible surface: 392.912  Positive charged surface: 159.343  Negative charged surface: 233.569  Volume: 178.75
  Hydrophobic surface: 156.399  Hydrophilic surface: 236.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00053836
APOLLO-ZINC02560240