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ACROSORGANICS-ZINC00127105

 MMsINC code: MMs00004339
Type: Neutral
Formula: C7H6F2N2S
SMILES:   S=C(Nc1ccc(F)cc1F)N
InChI:   InChI=1/C7H6F2N2S/c8-4-1-2-6(5(9)3-4)11-7(10)12/h1-3H,(H3,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.201 g/mol  logS: -3.15921  SlogP: 1.6203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376063  Sterimol/B1: 2.217  Sterimol/B2: 2.55804  Sterimol/B3: 3.84801
  Sterimol/B4: 5.36356  Sterimol/L: 11.0686 
 
 Surface and Volume Properties
  Accessible surface: 343.087  Positive charged surface: 161.491  Negative charged surface: 181.596  Volume: 149.25
  Hydrophobic surface: 194.695  Hydrophilic surface: 148.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.