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OAKWOOD-ZINC04243668

 MMsINC code: MMs02548887
Type: Tautomer
Formula: C10H9F3O2S
SMILES:   s1c(ccc1/C(/O)=C\C(=O)C(F)(F)F)CC
InChI:   InChI=1/C10H9F3O2S/c1-2-6-3-4-8(16-6)7(14)5-9(15)10(11,12)13/h3-5,14H,2H2,1H3/b7-5+

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Potential Energy
Epot(MMFF94)=71.3491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.24 g/mol  logS: -3.27451  SlogP: 3.76067  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0769598  Sterimol/B1: 2.84539  Sterimol/B2: 3.17334  Sterimol/B3: 3.54798
  Sterimol/B4: 5.82527  Sterimol/L: 11.9704 
 
 Surface and Volume Properties
  Accessible surface: 421.629  Positive charged surface: 186.978  Negative charged surface: 234.651  Volume: 197.5
  Hydrophobic surface: 229.232  Hydrophilic surface: 192.397
 
 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:


MMs02548883
OAKWOOD-ZINC04243668