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OAKWOOD-ZINC04243674

 MMsINC code: MMs02548900
Type: Tautomer
Formula: C9H5F5O2S
SMILES:   s1cccc1C(=O)\C=C(/O)\C(F)(F)C(F)(F)F
InChI:   InChI=1/C9H5F5O2S/c10-8(11,9(12,13)14)7(16)4-5(15)6-2-1-3-17-6/h1-4,16H/b7-4-

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Potential Energy
Epot(MMFF94)=71.9248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.193 g/mol  logS: -3.46269  SlogP: 4.4101  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0388184  Sterimol/B1: 3.19879  Sterimol/B2: 3.34882  Sterimol/B3: 3.56963
  Sterimol/B4: 3.83709  Sterimol/L: 13.2332 
 
 Surface and Volume Properties
  Accessible surface: 407.057  Positive charged surface: 101.671  Negative charged surface: 305.386  Volume: 188.25
  Hydrophobic surface: 187.975  Hydrophilic surface: 219.082
 
 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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Parent related molecule:


MMs02548898
OAKWOOD-ZINC04243674