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PUBCHEM-ZINC06185942

 MMsINC code: MMs03587030
Type: Neutral
Formula: C11H19NOS
SMILES:   S(CC=C)CC(=O)NC1CCCCC1
InChI:   InChI=1/C11H19NOS/c1-2-8-14-9-11(13)12-10-6-4-3-5-7-10/h2,10H,1,3-9H2,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.5671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.345 g/mol  logS: -2.72236  SlogP: 2.3545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424274  Sterimol/B1: 2.41825  Sterimol/B2: 3.67051  Sterimol/B3: 3.77986
  Sterimol/B4: 3.90109  Sterimol/L: 16.3522 
 
 Surface and Volume Properties
  Accessible surface: 471.732  Positive charged surface: 330.897  Negative charged surface: 140.835  Volume: 225.125
  Hydrophobic surface: 340.012  Hydrophilic surface: 131.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.