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ASINEX-ZINC06678383

 MMsINC code: MMs00442579
Type: Neutral
Formula: C14H14FN3OS
SMILES:   S1C(C)C(=O)Nc2[nH]nc(c2C1c1cc(F)ccc1)C
InChI:   InChI=1/C14H14FN3OS/c1-7-11-12(9-4-3-5-10(15)6-9)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)=114.9 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: 0.154423  Sterimol/B1: 2.22708  Sterimol/B2: 3.37371  Sterimol/B3: 5.04503
  Sterimol/B4: 6.0751  Sterimol/L: 12.8845 
 
 Surface and Volume Properties
  Accessible surface: 452.749  Positive charged surface: 238.639  Negative charged surface: 214.11  Volume: 251.125
  Hydrophobic surface: 288.253  Hydrophilic surface: 164.496
 
 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.