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ALFAAESAR-ZINC00344635

 MMsINC code: MMs00020810
Type: Neutral
Formula: C7H6F3NS
SMILES:   S(C(F)(F)F)c1ccccc1N
InChI:   InChI=1/C7H6F3NS/c8-7(9,10)12-6-4-2-1-3-5(6)11/h1-4H,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.192 g/mol  logS: -3.26611  SlogP: 3.3006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309739  Sterimol/B1: 2.63693  Sterimol/B2: 2.63919  Sterimol/B3: 3.10709
  Sterimol/B4: 5.54004  Sterimol/L: 10.3715 
 
 Surface and Volume Properties
  Accessible surface: 332.048  Positive charged surface: 127.087  Negative charged surface: 204.961  Volume: 148.875
  Hydrophobic surface: 147.858  Hydrophilic surface: 184.19
 
 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.