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PUBCHEM-ZINC06251112

 MMsINC code: MMs03638594
Type: Neutral
Formula: C12H11F3N2OS
SMILES:   S1CCN=C1NC(=O)Cc1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C12H11F3N2OS/c13-12(14,15)9-3-1-2-8(6-9)7-10(18)17-11-16-4-5-19-11/h1-3,6H,4-5,7H2,(H,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.293 g/mol  logS: -4.32779  SlogP: 2.77837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966396  Sterimol/B1: 2.31152  Sterimol/B2: 2.72655  Sterimol/B3: 5.01943
  Sterimol/B4: 5.74705  Sterimol/L: 14.7137 
 
 Surface and Volume Properties
  Accessible surface: 481.3  Positive charged surface: 257.28  Negative charged surface: 224.021  Volume: 234.625
  Hydrophobic surface: 272.806  Hydrophilic surface: 208.494
 
 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.