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PUBCHEM-ZINC00371636

 MMsINC code: MMs02665795
Type: Neutral
Formula: C18H16F2N2OS
SMILES:   s1c2c(CCCCCC2)c(C#N)c1NC(=O)c1c(F)cccc1F
InChI:   InChI=1/C18H16F2N2OS/c19-13-7-5-8-14(20)16(13)17(23)22-18-12(10-21)11-6-3-1-2-4-9-15(11)24-18/h5,7-8H,1-4,6,9H2,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.401 g/mol  logS: -6.38002  SlogP: 4.80922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681294  Sterimol/B1: 3.37822  Sterimol/B2: 4.04572  Sterimol/B3: 4.09489
  Sterimol/B4: 5.31823  Sterimol/L: 16.5721 
 
 Surface and Volume Properties
  Accessible surface: 556.144  Positive charged surface: 301.492  Negative charged surface: 254.653  Volume: 303.375
  Hydrophobic surface: 461.244  Hydrophilic surface: 94.9
 
 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.