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ASINEX-ZINC04535125

 MMsINC code: MMs00348837
Type: Neutral
Formula: C11H9F3N4OS
SMILES:   S(CC(=O)Nc1cc(ccc1)C(F)(F)F)c1[nH]ncn1
InChI:   InChI=1/C11H9F3N4OS/c12-11(13,14)7-2-1-3-8(4-7)17-9(19)5-20-10-15-6-16-18-10/h1-4,6H,5H2,(H,17,19)(H,15,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.28 g/mol  logS: -4.6595  SlogP: 2.8658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196609  Sterimol/B1: 2.50584  Sterimol/B2: 2.7128  Sterimol/B3: 3.38626
  Sterimol/B4: 6.06741  Sterimol/L: 15.7238 
 
 Surface and Volume Properties
  Accessible surface: 488.845  Positive charged surface: 239.804  Negative charged surface: 249.041  Volume: 234.75
  Hydrophobic surface: 187.465  Hydrophilic surface: 301.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.