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PUBCHEM-ZINC06513129

 MMsINC code: MMs03777434
Type: Neutral
Formula: C9H8F3NO3S
SMILES:   s1cccc1CC(NC(=O)C(F)(F)F)C(O)=O
InChI:   InChI=1/C9H8F3NO3S/c10-9(11,12)8(16)13-6(7(14)15)4-5-2-1-3-17-5/h1-3,6H,4H2,(H,13,16)(H,14,15)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=67.4684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.227 g/mol  logS: -2.47798  SlogP: 1.84217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148955  Sterimol/B1: 2.85761  Sterimol/B2: 3.70348  Sterimol/B3: 4.60313
  Sterimol/B4: 5.22085  Sterimol/L: 11.0076 
 
 Surface and Volume Properties
  Accessible surface: 422.097  Positive charged surface: 160.319  Negative charged surface: 261.779  Volume: 199.25
  Hydrophobic surface: 195.852  Hydrophilic surface: 226.245
 
 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


MMs03777435
PUBCHEM-ZINC06513129