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ENAMINE-ZINC03560748

 MMsINC code: MMs01508842
Type: Neutral
Formula: C13H11FN2OS
SMILES:   s1c(cnc1NC(=O)\C=C\c1ccc(F)cc1)C
InChI:   InChI=1/C13H11FN2OS/c1-9-8-15-13(18-9)16-12(17)7-4-10-2-5-11(14)6-3-10/h2-8H,1H3,(H,15,16,17)/b7-4+

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Potential Energy
Epot(MMFF94)=42.0607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.308 g/mol  logS: -3.94043  SlogP: 3.24252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00264905  Sterimol/B1: 2.1915  Sterimol/B2: 2.51204  Sterimol/B3: 3.63876
  Sterimol/B4: 4.11287  Sterimol/L: 17.4788 
 
 Surface and Volume Properties
  Accessible surface: 494.544  Positive charged surface: 257.571  Negative charged surface: 236.973  Volume: 236.375
  Hydrophobic surface: 422.618  Hydrophilic surface: 71.926
 
 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.