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PUBCHEM-ZINC06403463

 MMsINC code: MMs03708065
Type: Neutral
Formula: C7H15NO2S
SMILES:   S(CC(N)C(OCC)=O)CC
InChI:   InChI=1/C7H15NO2S/c1-3-10-7(9)6(8)5-11-4-2/h6H,3-5,8H2,1-2H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.3853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.268 g/mol  logS: -1.33637  SlogP: 0.6299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504709  Sterimol/B1: 2.39364  Sterimol/B2: 2.79346  Sterimol/B3: 3.15958
  Sterimol/B4: 5.88683  Sterimol/L: 13.8297 
 
 Surface and Volume Properties
  Accessible surface: 414.224  Positive charged surface: 300.923  Negative charged surface: 113.301  Volume: 178.25
  Hydrophobic surface: 254.95  Hydrophilic surface: 159.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.