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ASINEX-ZINC05007499

 MMsINC code: MMs00434791
Type: Neutral
Formula: C15H9F3N2O2S
SMILES:   S1\C(=C\c2oc(cc2)-c2cc(ccc2)C(F)(F)F)\C(=O)NC1=N
InChI:   InChI=1/C15H9F3N2O2S/c16-15(17,18)9-3-1-2-8(6-9)11-5-4-10(22-11)7-12-13(21)20-14(19)23-12/h1-7H,(H2,19,20,21)/b12-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.6848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.309 g/mol  logS: -6.49472  SlogP: 4.41557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00990707  Sterimol/B1: 2.56125  Sterimol/B2: 2.60687  Sterimol/B3: 5.02738
  Sterimol/B4: 5.55556  Sterimol/L: 14.7901 
 
 Surface and Volume Properties
  Accessible surface: 522.612  Positive charged surface: 217.148  Negative charged surface: 305.464  Volume: 268.625
  Hydrophobic surface: 249.296  Hydrophilic surface: 273.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.