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ENAMINE-ZINC03333859

 MMsINC code: MMs01378488
Type: Neutral
Formula: C15H11F2N3O2S
SMILES:   S(CC(=O)c1ccc(OC(F)F)cc1)c1n2c(nn1)C=CC=C2
InChI:   InChI=1/C15H11F2N3O2S/c16-14(17)22-11-6-4-10(5-7-11)12(21)9-23-15-19-18-13-3-1-2-8-20(13)15/h1-8,14H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.334 g/mol  logS: -4.46664  SlogP: 3.7719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00545067  Sterimol/B1: 2.63813  Sterimol/B2: 2.63897  Sterimol/B3: 3.54929
  Sterimol/B4: 5.05096  Sterimol/L: 18.6474 
 
 Surface and Volume Properties
  Accessible surface: 542.379  Positive charged surface: 242.657  Negative charged surface: 299.722  Volume: 280.25
  Hydrophobic surface: 341.175  Hydrophilic surface: 201.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.