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CHEMBRIDGE-ZINC00342005

 MMsINC code: MMs00608717
Type: Neutral
Formula: C11H13FN2OS
SMILES:   S=C(Nc1ccccc1F)NC(=O)CCC
InChI:   InChI=1/C11H13FN2OS/c1-2-5-10(15)14-11(16)13-9-7-4-3-6-8(9)12/h3-4,6-7H,2,5H2,1H3,(H2,13,14,15,16)

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Potential Energy
Epot(MMFF94)=89.9237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.302 g/mol  logS: -4.06979  SlogP: 2.4388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253218  Sterimol/B1: 2.77614  Sterimol/B2: 2.8642  Sterimol/B3: 3.87059
  Sterimol/B4: 4.06252  Sterimol/L: 15.7567 
 
 Surface and Volume Properties
  Accessible surface: 453.981  Positive charged surface: 269.543  Negative charged surface: 184.438  Volume: 217.75
  Hydrophobic surface: 319.037  Hydrophilic surface: 134.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.