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PUBCHEM-ZINC04285099

 MMsINC code: MMs03111488
Type: Neutral
Formula: C17H19NO4S
SMILES:   S(=O)(=O)(NCCC(OCc1ccccc1)=O)c1ccc(cc1)C
InChI:   InChI=1/C17H19NO4S/c1-14-7-9-16(10-8-14)23(20,21)18-12-11-17(19)22-13-15-5-3-2-4-6-15/h2-10,18H,11-13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.8128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.408 g/mol  logS: -3.75477  SlogP: 2.67322  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0499277  Sterimol/B1: 2.2322  Sterimol/B2: 3.44246  Sterimol/B3: 3.48322
  Sterimol/B4: 7.72554  Sterimol/L: 19.1085 
 
 Surface and Volume Properties
  Accessible surface: 616.553  Positive charged surface: 342.949  Negative charged surface: 273.604  Volume: 313
  Hydrophobic surface: 490.355  Hydrophilic surface: 126.198
 
 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.