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KEYORGANICS-ZINC01396387

 MMsINC code: MMs02103335
Type: Neutral
Formula: C9H9F3O5S2
SMILES:   S(=O)(=O)(CS(=O)(=O)C(F)(F)F)c1ccc(OC)cc1
InChI:   InChI=1/C9H9F3O5S2/c1-17-7-2-4-8(5-3-7)18(13,14)6-19(15,16)9(10,11)12/h2-5H,6H2,1H3

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Potential Energy
Epot(MMFF94)=52.3002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.292 g/mol  logS: -2.53157  SlogP: 1.7809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123237  Sterimol/B1: 3.30508  Sterimol/B2: 3.48192  Sterimol/B3: 4.23985
  Sterimol/B4: 6.13932  Sterimol/L: 13.4325 
 
 Surface and Volume Properties
  Accessible surface: 444.09  Positive charged surface: 189.209  Negative charged surface: 254.881  Volume: 220.125
  Hydrophobic surface: 229.825  Hydrophilic surface: 214.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.