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ENAMINE-ZINC03473524

 MMsINC code: MMs01462311
Type: Neutral
Formula: C13H17FN2O2S
SMILES:   S(CC(=O)NC(=O)NCC(C)C)c1ccccc1F
InChI:   InChI=1/C13H17FN2O2S/c1-9(2)7-15-13(18)16-12(17)8-19-11-6-4-3-5-10(11)14/h3-6,9H,7-8H2,1-2H3,(H2,15,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.355 g/mol  logS: -3.83311  SlogP: 2.3996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149315  Sterimol/B1: 2.37445  Sterimol/B2: 3.63013  Sterimol/B3: 3.67242
  Sterimol/B4: 4.42842  Sterimol/L: 18.4606 
 
 Surface and Volume Properties
  Accessible surface: 538.655  Positive charged surface: 320.726  Negative charged surface: 217.929  Volume: 261.75
  Hydrophobic surface: 367.257  Hydrophilic surface: 171.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.