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ENAMINE-ZINC05867123

 MMsINC code: MMs01643808
Type: Neutral
Formula: C17H23FN2O2S
SMILES:   S\1CC(N(C(=O)c2ccc(F)cc2)/C/1=N\CCCOCC)CC
InChI:   InChI=1/C17H23FN2O2S/c1-3-15-12-23-17(19-10-5-11-22-4-2)20(15)16(21)13-6-8-14(18)9-7-13/h6-9,15H,3-5,10-12H2,1-2H3/b19-17-/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.447 g/mol  logS: -4.59936  SlogP: 3.5759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866084  Sterimol/B1: 2.42775  Sterimol/B2: 4.5721  Sterimol/B3: 5.22647
  Sterimol/B4: 6.24958  Sterimol/L: 18.7347 
 
 Surface and Volume Properties
  Accessible surface: 597.955  Positive charged surface: 398.288  Negative charged surface: 199.667  Volume: 325.375
  Hydrophobic surface: 480.557  Hydrophilic surface: 117.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.