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PUBCHEM-ZINC05943904

 MMsINC code: MMs03455185
Type: Neutral
Formula: C16H12F2N2OS
SMILES:   s1c2c(CCCC2)c(C#N)c1NC(=O)c1ccc(F)cc1F
InChI:   InChI=1/C16H12F2N2OS/c17-9-5-6-11(13(18)7-9)15(21)20-16-12(8-19)10-3-1-2-4-14(10)22-16/h5-7H,1-4H2,(H,20,21)

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Potential Energy
Epot(MMFF94)=61.0109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.347 g/mol  logS: -5.34958  SlogP: 4.02902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133491  Sterimol/B1: 2.91605  Sterimol/B2: 2.9861  Sterimol/B3: 4.29326
  Sterimol/B4: 5.41035  Sterimol/L: 16.4199 
 
 Surface and Volume Properties
  Accessible surface: 512.362  Positive charged surface: 279.594  Negative charged surface: 232.768  Volume: 271.875
  Hydrophobic surface: 420.291  Hydrophilic surface: 92.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.