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CHEMBRIDGE-ZINC00386071

 MMsINC code: MMs00611844
Type: Neutral
Formula: C17H14FN3O2S
SMILES:   S(CCC(=O)Nc1ccc(F)cc1)c1oc(nn1)-c1ccccc1
InChI:   InChI=1/C17H14FN3O2S/c18-13-6-8-14(9-7-13)19-15(22)10-11-24-17-21-20-16(23-17)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,22)

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Potential Energy
Epot(MMFF94)=62.7728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.382 g/mol  logS: -7.14838  SlogP: 3.9966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00796595  Sterimol/B1: 2.65437  Sterimol/B2: 2.81835  Sterimol/B3: 3.84424
  Sterimol/B4: 4.7024  Sterimol/L: 20.984 
 
 Surface and Volume Properties
  Accessible surface: 606.305  Positive charged surface: 305.978  Negative charged surface: 300.327  Volume: 306.75
  Hydrophobic surface: 455.412  Hydrophilic surface: 150.893
 
 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.