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ENAMINE-ZINC05517243

 MMsINC code: MMs01619322
Type: Neutral
Formula: C17H17FN2OS2
SMILES:   s1cccc1C=1N(C(COC)C)/C(/SC=1)=N/c1ccc(F)cc1
InChI:   InChI=1/C17H17FN2OS2/c1-12(10-21-2)20-15(16-4-3-9-22-16)11-23-17(20)19-14-7-5-13(18)6-8-14/h3-9,11-12H,10H2,1-2H3/b19-17-/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.466 g/mol  logS: -4.85424  SlogP: 4.957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187937  Sterimol/B1: 2.10937  Sterimol/B2: 4.30466  Sterimol/B3: 6.01539
  Sterimol/B4: 6.98705  Sterimol/L: 16.1499 
 
 Surface and Volume Properties
  Accessible surface: 567.884  Positive charged surface: 318.539  Negative charged surface: 249.345  Volume: 316.75
  Hydrophobic surface: 514.749  Hydrophilic surface: 53.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.