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IBS-ZINC03882895

 MMsINC code: MMs01872001
Type: Neutral
Formula: C8H6F2N2OS
SMILES:   Sc1[nH]c2c(n1)cc(OC(F)F)cc2
InChI:   InChI=1/C8H6F2N2OS/c9-7(10)13-4-1-2-5-6(3-4)12-8(14)11-5/h1-3,7H,(H2,11,12,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.6128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.211 g/mol  logS: -3.55855  SlogP: 2.8729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254256  Sterimol/B1: 2.53255  Sterimol/B2: 2.74002  Sterimol/B3: 3.15247
  Sterimol/B4: 4.74407  Sterimol/L: 13.2125 
 
 Surface and Volume Properties
  Accessible surface: 377.783  Positive charged surface: 173.338  Negative charged surface: 204.445  Volume: 166.375
  Hydrophobic surface: 168.729  Hydrophilic surface: 209.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.