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APOLLO-ZINC03884486

 MMsINC code: MMs00056524
Type: Neutral
Formula: C9H8F3NO3S
SMILES:   s1cccc1C(NC(=O)C(F)(F)F)CC(O)=O
InChI:   InChI=1/C9H8F3NO3S/c10-9(11,12)8(16)13-5(4-7(14)15)6-2-1-3-17-6/h1-3,5H,4H2,(H,13,16)(H,14,15)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=43.6271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.227 g/mol  logS: -2.29843  SlogP: 2.4578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132445  Sterimol/B1: 2.81078  Sterimol/B2: 2.83947  Sterimol/B3: 3.95736
  Sterimol/B4: 6.84681  Sterimol/L: 11.8406 
 
 Surface and Volume Properties
  Accessible surface: 425.666  Positive charged surface: 158.254  Negative charged surface: 267.412  Volume: 199.625
  Hydrophobic surface: 190.076  Hydrophilic surface: 235.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00056525
APOLLO-ZINC03884486