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KEYORGANICS-ZINC01389851

 MMsINC code: MMs02098827
Type: Neutral
Formula: C16H14F2N2O2S
SMILES:   s1cccc1CN1C(CCC1=O)C(=O)Nc1ccc(F)cc1F
InChI:   InChI=1/C16H14F2N2O2S/c17-10-3-4-13(12(18)8-10)19-16(22)14-5-6-15(21)20(14)9-11-2-1-7-23-11/h1-4,7-8,14H,5-6,9H2,(H,19,22)/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.362 g/mol  logS: -4.05061  SlogP: 3.4224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112143  Sterimol/B1: 3.33802  Sterimol/B2: 3.51126  Sterimol/B3: 4.13663
  Sterimol/B4: 6.08267  Sterimol/L: 16.4485 
 
 Surface and Volume Properties
  Accessible surface: 545.072  Positive charged surface: 269.923  Negative charged surface: 275.149  Volume: 288.5
  Hydrophobic surface: 479.649  Hydrophilic surface: 65.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.