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IFLAB-ZINC02685875

 MMsINC code: MMs01993315
Type: Neutral
Formula: C11H11FO2S
SMILES:   S(C(C(=O)C)C(=O)C)c1ccc(F)cc1
InChI:   InChI=1/C11H11FO2S/c1-7(13)11(8(2)14)15-10-5-3-9(12)4-6-10/h3-6,11H,1-2H3

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Potential Energy
Epot(MMFF94)=45.9073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.271 g/mol  logS: -3.37868  SlogP: 2.4644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177386  Sterimol/B1: 2.00587  Sterimol/B2: 2.86946  Sterimol/B3: 4.8109
  Sterimol/B4: 5.47808  Sterimol/L: 12.5973 
 
 Surface and Volume Properties
  Accessible surface: 417.324  Positive charged surface: 194.086  Negative charged surface: 223.238  Volume: 202.625
  Hydrophobic surface: 330.865  Hydrophilic surface: 86.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01993316
IFLAB-ZINC02685875


MMs01993317
IFLAB-ZINC02685875