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PUBCHEM-ZINC00574091

 MMsINC code: MMs02707667
Type: Neutral
Formula: C10H9FN2S
SMILES:   s1cc(nc1Nc1ccc(F)cc1)C
InChI:   InChI=1/C10H9FN2S/c1-7-6-14-10(12-7)13-9-4-2-8(11)3-5-9/h2-6H,1H3,(H,12,13)

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Potential Energy
Epot(MMFF94)=46.2878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.26 g/mol  logS: -3.08494  SlogP: 3.33422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268436  Sterimol/B1: 2.50609  Sterimol/B2: 2.94629  Sterimol/B3: 3.57352
  Sterimol/B4: 4.1743  Sterimol/L: 13.3368 
 
 Surface and Volume Properties
  Accessible surface: 399.097  Positive charged surface: 208.13  Negative charged surface: 190.967  Volume: 186.375
  Hydrophobic surface: 351.69  Hydrophilic surface: 47.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.