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MAYBRIDGE-ZINC00129196

 MMsINC code: MMs02136879
Type: Neutral
Formula: C12H12FNO2S
SMILES:   S1CCOC(C)=C1C(=O)Nc1ccc(F)cc1
InChI:   InChI=1/C12H12FNO2S/c1-8-11(17-7-6-16-8)12(15)14-10-4-2-9(13)3-5-10/h2-5H,6-7H2,1H3,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.297 g/mol  logS: -3.68781  SlogP: 2.7591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495667  Sterimol/B1: 2.16656  Sterimol/B2: 2.23  Sterimol/B3: 3.79139
  Sterimol/B4: 5.99715  Sterimol/L: 14.6493 
 
 Surface and Volume Properties
  Accessible surface: 446.017  Positive charged surface: 266.268  Negative charged surface: 179.749  Volume: 222.625
  Hydrophobic surface: 378.897  Hydrophilic surface: 67.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.