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IBS-ZINC02286691

 MMsINC code: MMs01824079
Type: Neutral
Formula: C9H8F6N2OS
SMILES:   s1ccnc1NC(=O)C(CC)(C(F)(F)F)C(F)(F)F
InChI:   InChI=1/C9H8F6N2OS/c1-2-7(8(10,11)12,9(13,14)15)5(18)17-6-16-3-4-19-6/h3-4H,2H2,1H3,(H,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.55983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.23 g/mol  logS: -3.69779  SlogP: 4.4424  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.130009  Sterimol/B1: 2.30032  Sterimol/B2: 3.33188  Sterimol/B3: 4.11872
  Sterimol/B4: 6.00332  Sterimol/L: 11.8474 
 
 Surface and Volume Properties
  Accessible surface: 421.323  Positive charged surface: 165.639  Negative charged surface: 255.684  Volume: 210.25
  Hydrophobic surface: 206.814  Hydrophilic surface: 214.509
 
 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.