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ENAMINE-ZINC00111333

 MMsINC code: MMs01224282
Type: Neutral
Formula: C9H7FO3S
SMILES:   S1(=O)(=O)CCC(=O)c2cc(F)ccc12
InChI:   InChI=1/C9H7FO3S/c10-6-1-2-9-7(5-6)8(11)3-4-14(9,12)13/h1-2,5H,3-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.5212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.216 g/mol  logS: -2.15622  SlogP: 1.1858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767534  Sterimol/B1: 2.9965  Sterimol/B2: 3.25837  Sterimol/B3: 3.70506
  Sterimol/B4: 5.11213  Sterimol/L: 10.3456 
 
 Surface and Volume Properties
  Accessible surface: 351.913  Positive charged surface: 151.389  Negative charged surface: 200.524  Volume: 166.75
  Hydrophobic surface: 248.173  Hydrophilic surface: 103.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.