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CHEMBLOCK-ZINC00053093

 MMsINC code: MMs00490131
Type: Neutral
Formula: C8H4F3NS2
SMILES:   s1c2c(nc1S)cc(cc2)C(F)(F)F
InChI:   InChI=1/C8H4F3NS2/c9-8(10,11)4-1-2-6-5(3-4)12-7(13)14-6/h1-3H,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.253 g/mol  logS: -4.74626  SlogP: 3.9153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321409  Sterimol/B1: 2.60795  Sterimol/B2: 2.66318  Sterimol/B3: 3.16136
  Sterimol/B4: 4.72355  Sterimol/L: 12.337 
 
 Surface and Volume Properties
  Accessible surface: 376.082  Positive charged surface: 108.269  Negative charged surface: 267.814  Volume: 171
  Hydrophobic surface: 181.052  Hydrophilic surface: 195.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.