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KEYORGANICS-ZINC01389697

 MMsINC code: MMs02098731
Type: Neutral
Formula: C11H8F3NS2
SMILES:   s1c2c(nc1SCCC(F)=C(F)F)cccc2
InChI:   InChI=1/C11H8F3NS2/c12-7(10(13)14)5-6-16-11-15-8-3-1-2-4-9(8)17-11/h1-4H,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.7559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.318 g/mol  logS: -5.239  SlogP: 5.0739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288462  Sterimol/B1: 3.24274  Sterimol/B2: 3.27301  Sterimol/B3: 3.74195
  Sterimol/B4: 4.28918  Sterimol/L: 15.0172 
 
 Surface and Volume Properties
  Accessible surface: 459.817  Positive charged surface: 190.016  Negative charged surface: 269.8  Volume: 219.625
  Hydrophobic surface: 364.474  Hydrophilic surface: 95.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.