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PUBCHEM-ZINC00581921

 MMsINC code: MMs02709832
Type: Neutral
Formula: C17H19NO4S
SMILES:   S(=O)(=O)(Nc1cc(ccc1C)C)c1cc(ccc1C)C(OC)=O
InChI:   InChI=1/C17H19NO4S/c1-11-5-6-12(2)15(9-11)18-23(20,21)16-10-14(17(19)22-4)8-7-13(16)3/h5-10,18H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.408 g/mol  logS: -4.22331  SlogP: 3.19926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191862  Sterimol/B1: 2.37751  Sterimol/B2: 4.17396  Sterimol/B3: 4.50135
  Sterimol/B4: 9.50524  Sterimol/L: 14.2569 
 
 Surface and Volume Properties
  Accessible surface: 551.678  Positive charged surface: 332.216  Negative charged surface: 219.462  Volume: 308.5
  Hydrophobic surface: 448.671  Hydrophilic surface: 103.007
 
 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.