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ENAMINE-ZINC03456110

 MMsINC code: MMs01454053
Type: Neutral
Formula: C12H11FN2OS
SMILES:   s1c(cnc1NC(=O)Cc1cc(F)ccc1)C
InChI:   InChI=1/C12H11FN2OS/c1-8-7-14-12(17-8)15-11(16)6-9-3-2-4-10(13)5-9/h2-5,7H,6H2,1H3,(H,14,15,16)

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Potential Energy
Epot(MMFF94)=41.6189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.297 g/mol  logS: -3.49608  SlogP: 2.77179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686013  Sterimol/B1: 3.1365  Sterimol/B2: 3.67367  Sterimol/B3: 3.80275
  Sterimol/B4: 4.22551  Sterimol/L: 15.0713 
 
 Surface and Volume Properties
  Accessible surface: 466.721  Positive charged surface: 268.48  Negative charged surface: 198.241  Volume: 223.25
  Hydrophobic surface: 403.782  Hydrophilic surface: 62.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.