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ENAMINE-ZINC03560725

 MMsINC code: MMs01508830
Type: Neutral
Formula: C12H11FN2OS
SMILES:   s1c(cnc1NC(=O)Cc1ccc(F)cc1)C
InChI:   InChI=1/C12H11FN2OS/c1-8-7-14-12(17-8)15-11(16)6-9-2-4-10(13)5-3-9/h2-5,7H,6H2,1H3,(H,14,15,16)

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Potential Energy
Epot(MMFF94)=42.0039 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: 0.0658953  Sterimol/B1: 3.13272  Sterimol/B2: 3.61778  Sterimol/B3: 3.62078
  Sterimol/B4: 4.23603  Sterimol/L: 15.2968 
 
 Surface and Volume Properties
  Accessible surface: 467.208  Positive charged surface: 270.312  Negative charged surface: 196.896  Volume: 222.625
  Hydrophobic surface: 404.269  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.