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CHEMBRIDGE-ZINC02859488

 MMsINC code: MMs00728083
Type: Neutral
Formula: C17H14FN3O2S
SMILES:   S(CC(=O)Nc1ccccc1F)c1oc(nn1)-c1cc(ccc1)C
InChI:   InChI=1/C17H14FN3O2S/c1-11-5-4-6-12(9-11)16-20-21-17(23-16)24-10-15(22)19-14-8-3-2-7-13(14)18/h2-9H,10H2,1H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=79.516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.382 g/mol  logS: -7.74038  SlogP: 3.91492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00681462  Sterimol/B1: 2.38796  Sterimol/B2: 2.40252  Sterimol/B3: 2.85477
  Sterimol/B4: 5.97443  Sterimol/L: 20.7785 
 
 Surface and Volume Properties
  Accessible surface: 595.555  Positive charged surface: 305.884  Negative charged surface: 289.671  Volume: 304.5
  Hydrophobic surface: 450.62  Hydrophilic surface: 144.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.