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KEYORGANICS-ZINC01400161

 MMsINC code: MMs02105932
Type: Neutral
Formula: C6H3F3N2S
SMILES:   s1c(C#N)c(nc1C)C(F)(F)F
InChI:   InChI=1/C6H3F3N2S/c1-3-11-5(6(7,8)9)4(2-10)12-3/h1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.1763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.164 g/mol  logS: -1.96012  SlogP: 2.6535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530926  Sterimol/B1: 2.57789  Sterimol/B2: 2.69013  Sterimol/B3: 4.00065
  Sterimol/B4: 4.3313  Sterimol/L: 9.97361 
 
 Surface and Volume Properties
  Accessible surface: 330.67  Positive charged surface: 109.476  Negative charged surface: 221.194  Volume: 140.125
  Hydrophobic surface: 149.62  Hydrophilic surface: 181.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.