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ENAMINE-ZINC02630605

 MMsINC code: MMs01261925
Type: Neutral
Formula: C14H7F3N2OS
SMILES:   s1c2cc(ccc2nc1)C(=O)Nc1ccc(F)c(F)c1F
InChI:   InChI=1/C14H7F3N2OS/c15-8-2-4-10(13(17)12(8)16)19-14(20)7-1-3-9-11(5-7)21-6-18-9/h1-6H,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.283 g/mol  logS: -4.92492  SlogP: 3.9659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118168  Sterimol/B1: 2.23223  Sterimol/B2: 2.80431  Sterimol/B3: 3.01673
  Sterimol/B4: 5.14145  Sterimol/L: 16.538 
 
 Surface and Volume Properties
  Accessible surface: 472.977  Positive charged surface: 212.446  Negative charged surface: 260.531  Volume: 241.75
  Hydrophobic surface: 383.641  Hydrophilic surface: 89.336
 
 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.