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ENAMINE-ZINC03503854

 MMsINC code: MMs01478361
Type: Neutral
Formula: C15H10F2N2OS2
SMILES:   s1c2c(nc1SCC(=O)Nc1cc(F)ccc1F)cccc2
InChI:   InChI=1/C15H10F2N2OS2/c16-9-5-6-10(17)12(7-9)18-14(20)8-21-15-19-11-3-1-2-4-13(11)22-15/h1-7H,8H2,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.386 g/mol  logS: -6.27952  SlogP: 4.3053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00791177  Sterimol/B1: 2.38178  Sterimol/B2: 2.74321  Sterimol/B3: 3.50405
  Sterimol/B4: 4.48958  Sterimol/L: 18.7221 
 
 Surface and Volume Properties
  Accessible surface: 548.342  Positive charged surface: 249.624  Negative charged surface: 298.718  Volume: 276.75
  Hydrophobic surface: 435.002  Hydrophilic surface: 113.34
 
 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.