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OAKWOOD-ZINC04243672

 MMsINC code: MMs02548893
Type: Neutral
Formula: C8H6F2O2S
SMILES:   s1cccc1/C(/O)=C/C(=O)C(F)F
InChI:   InChI=1/C8H6F2O2S/c9-8(10)6(12)4-5(11)7-2-1-3-13-7/h1-4,8,11H/b5-4-

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Potential Energy
Epot(MMFF94)=36.9807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.196 g/mol  logS: -2.20447  SlogP: 2.9011  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0138375  Sterimol/B1: 2.33005  Sterimol/B2: 2.51028  Sterimol/B3: 3.6623
  Sterimol/B4: 3.8762  Sterimol/L: 12.2794 
 
 Surface and Volume Properties
  Accessible surface: 360.625  Positive charged surface: 136.755  Negative charged surface: 223.869  Volume: 159.25
  Hydrophobic surface: 219.455  Hydrophilic surface: 141.17
 
 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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Ions/Tautomers related molecules


MMs02548894
OAKWOOD-ZINC04243672


MMs02548897
OAKWOOD-ZINC04243672


MMs02548895
OAKWOOD-ZINC04243672


MMs02548896
OAKWOOD-ZINC04243672