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ENAMINE-ZINC03383265

 MMsINC code: MMs01408443
Type: Neutral
Formula: C14H20N2O2S
SMILES:   S(CC(=O)NC(=O)NCCC(C)C)c1ccccc1
InChI:   InChI=1/C14H20N2O2S/c1-11(2)8-9-15-14(18)16-13(17)10-19-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H2,15,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.6138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.392 g/mol  logS: -4.3668  SlogP: 2.6506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136404  Sterimol/B1: 2.41124  Sterimol/B2: 2.83624  Sterimol/B3: 3.63636
  Sterimol/B4: 5.01971  Sterimol/L: 19.7243 
 
 Surface and Volume Properties
  Accessible surface: 561.759  Positive charged surface: 352.891  Negative charged surface: 208.868  Volume: 280
  Hydrophobic surface: 382.073  Hydrophilic surface: 179.686
 
 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.