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PUBCHEM-ZINC00581226

 MMsINC code: MMs02709638
Type: Neutral
Formula: C17H19NO4S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C)c1cc(ccc1C)C(OCC)=O
InChI:   InChI=1/C17H19NO4S/c1-4-22-17(19)14-9-8-13(3)16(11-14)23(20,21)18-15-7-5-6-12(2)10-15/h5-11,18H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.408 g/mol  logS: -4.39005  SlogP: 3.28094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188105  Sterimol/B1: 3.53487  Sterimol/B2: 4.14681  Sterimol/B3: 5.44921
  Sterimol/B4: 6.44578  Sterimol/L: 15.0312 
 
 Surface and Volume Properties
  Accessible surface: 576.914  Positive charged surface: 337.036  Negative charged surface: 239.878  Volume: 308.75
  Hydrophobic surface: 443.241  Hydrophilic surface: 133.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.