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ASINEX-ZINC06678378

 MMsINC code: MMs00442575
Type: Neutral
Formula: C14H14FN3OS
SMILES:   S1C(C)C(=O)Nc2[nH]nc(c2C1c1ccccc1F)C
InChI:   InChI=1/C14H14FN3OS/c1-7-11-12(9-5-3-4-6-10(9)15)20-8(2)14(19)16-13(11)18-17-7/h3-6,8,12H,1-2H3,(H2,16,17,18,19)/t8-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=111.645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.35 g/mol  logS: -4.15203  SlogP: 3.11592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164378  Sterimol/B1: 2.58548  Sterimol/B2: 3.36099  Sterimol/B3: 4.92022
  Sterimol/B4: 6.08881  Sterimol/L: 12.8878 
 
 Surface and Volume Properties
  Accessible surface: 452.865  Positive charged surface: 241.711  Negative charged surface: 211.154  Volume: 252
  Hydrophobic surface: 290.788  Hydrophilic surface: 162.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.