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ENAMINE-ZINC03500342

 MMsINC code: MMs01476450
Type: Neutral
Formula: C18H17FN4O2S2
SMILES:   s1c(nnc1SCC(=O)NCc1ccc(F)cc1)Nc1ccc(OC)cc1
InChI:   InChI=1/C18H17FN4O2S2/c1-25-15-8-6-14(7-9-15)21-17-22-23-18(27-17)26-11-16(24)20-10-12-2-4-13(19)5-3-12/h2-9H,10-11H2,1H3,(H,20,24)(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.49 g/mol  logS: -6.85238  SlogP: 4.1043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227194  Sterimol/B1: 2.58572  Sterimol/B2: 3.47139  Sterimol/B3: 3.85259
  Sterimol/B4: 8.30808  Sterimol/L: 20.9821 
 
 Surface and Volume Properties
  Accessible surface: 687.222  Positive charged surface: 380.658  Negative charged surface: 306.564  Volume: 352.375
  Hydrophobic surface: 521.021  Hydrophilic surface: 166.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.