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ENAMINE-ZINC03513203

 MMsINC code: MMs01484302
Type: Neutral
Formula: C12H14FN5OS
SMILES:   S(CC(=O)NC(C)c1ccc(F)cc1)c1nnnn1C
InChI:   InChI=1/C12H14FN5OS/c1-8(9-3-5-10(13)6-4-9)14-11(19)7-20-12-15-16-17-18(12)2/h3-6,8H,7H2,1-2H3,(H,14,19)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=45.0311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.342 g/mol  logS: -3.41527  SlogP: 1.7734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521423  Sterimol/B1: 2.1431  Sterimol/B2: 2.31883  Sterimol/B3: 4.90317
  Sterimol/B4: 6.19333  Sterimol/L: 16.8521 
 
 Surface and Volume Properties
  Accessible surface: 529.698  Positive charged surface: 281.588  Negative charged surface: 213.297  Volume: 261.25
  Hydrophobic surface: 387.285  Hydrophilic surface: 142.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.