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PUBCHEM-ZINC06582297

 MMsINC code: MMs03808139
Type: Neutral
Formula: C17H12F3NOS
SMILES:   S1CCN2C1(c1c(ccc(c1)C(F)(F)F)C2=O)c1ccccc1
InChI:   InChI=1/C17H12F3NOS/c18-17(19,20)12-6-7-13-14(10-12)16(11-4-2-1-3-5-11)21(15(13)22)8-9-23-16/h1-7,10H,8-9H2/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.349 g/mol  logS: -5.56855  SlogP: 4.7321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.255294  Sterimol/B1: 2.33718  Sterimol/B2: 3.30449  Sterimol/B3: 5.19284
  Sterimol/B4: 7.56558  Sterimol/L: 11.6189 
 
 Surface and Volume Properties
  Accessible surface: 506.28  Positive charged surface: 226.499  Negative charged surface: 279.781  Volume: 280.25
  Hydrophobic surface: 333.198  Hydrophilic surface: 173.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.