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APOLLO-ZINC02510257

 MMsINC code: MMs00052409
Type: Neutral
Formula: C9H10F3NS
SMILES:   S(Cc1cccc(C(F)(F)F)c1N)C
InChI:   InChI=1/C9H10F3NS/c1-14-5-6-3-2-4-7(8(6)13)9(10,11)12/h2-4H,5,13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.246 g/mol  logS: -3.12775  SlogP: 3.7285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561158  Sterimol/B1: 2.70414  Sterimol/B2: 3.11568  Sterimol/B3: 3.45627
  Sterimol/B4: 5.04894  Sterimol/L: 12.167 
 
 Surface and Volume Properties
  Accessible surface: 390.575  Positive charged surface: 175.77  Negative charged surface: 214.804  Volume: 182.5
  Hydrophobic surface: 220.511  Hydrophilic surface: 170.064
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.