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ASINEX-ZINC00372179

 MMsINC code: MMs00125588
Type: Neutral
Formula: C8H7F3OS
SMILES:   S(=O)(C(F)(F)F)c1ccc(cc1)C
InChI:   InChI=1/C8H7F3OS/c1-6-2-4-7(5-3-6)13(12)8(9,10)11/h2-5H,1H3/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.4011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.203 g/mol  logS: -3.28792  SlogP: 3.04232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858005  Sterimol/B1: 2.65646  Sterimol/B2: 3.51269  Sterimol/B3: 3.58675
  Sterimol/B4: 3.64609  Sterimol/L: 11.6115 
 
 Surface and Volume Properties
  Accessible surface: 361.268  Positive charged surface: 150.642  Negative charged surface: 210.626  Volume: 161.875
  Hydrophobic surface: 209.755  Hydrophilic surface: 151.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.