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ASINEX-ZINC00063478

 MMsINC code: MMs00067572
Type: Neutral
Formula: C11H9F3N2S
SMILES:   s1c(cnc1N)Cc1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C11H9F3N2S/c12-11(13,14)8-3-1-2-7(4-8)5-9-6-16-10(15)17-9/h1-4,6H,5H2,(H2,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.267 g/mol  logS: -3.58953  SlogP: 3.64637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148486  Sterimol/B1: 2.46362  Sterimol/B2: 2.7599  Sterimol/B3: 4.40616
  Sterimol/B4: 5.87467  Sterimol/L: 13.1374 
 
 Surface and Volume Properties
  Accessible surface: 434.408  Positive charged surface: 207.373  Negative charged surface: 227.035  Volume: 210.625
  Hydrophobic surface: 232.086  Hydrophilic surface: 202.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.