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ENAMINE-ZINC01799257

 MMsINC code: MMs01244545
Type: Neutral
Formula: C9H6F7NS
SMILES:   S(C(F)(F)C(F)(F)C(F)(F)F)c1cc(N)ccc1
InChI:   InChI=1/C9H6F7NS/c10-7(11,8(12,13)14)9(15,16)18-6-3-1-2-5(17)4-6/h1-4H,17H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.206 g/mol  logS: -4.67279  SlogP: 5.411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304875  Sterimol/B1: 2.5634  Sterimol/B2: 2.63758  Sterimol/B3: 2.63986
  Sterimol/B4: 5.33512  Sterimol/L: 13.7629 
 
 Surface and Volume Properties
  Accessible surface: 412.507  Positive charged surface: 128.92  Negative charged surface: 283.587  Volume: 194.5
  Hydrophobic surface: 136.39  Hydrophilic surface: 276.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.