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ENAMINE-ZINC03290173

 MMsINC code: MMs01352844
Type: Neutral
Formula: C15H20N2O5S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)C)c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C15H20N2O5S/c1-3-22-15(19)13-4-6-14(7-5-13)23(20,21)17-10-8-16(9-11-17)12(2)18/h4-7H,3,8-11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.4 g/mol  logS: -2.23016  SlogP: 0.7161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080059  Sterimol/B1: 2.62383  Sterimol/B2: 3.67682  Sterimol/B3: 5.44101
  Sterimol/B4: 5.75098  Sterimol/L: 18.3334 
 
 Surface and Volume Properties
  Accessible surface: 582.274  Positive charged surface: 374.448  Negative charged surface: 207.826  Volume: 305
  Hydrophobic surface: 426.545  Hydrophilic surface: 155.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.