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PUBCHEM-ZINC00582469

 MMsINC code: MMs02710038
Type: Neutral
Formula: C17H19NO4S
SMILES:   S(=O)(=O)(Nc1ccc(cc1C)C)c1cc(ccc1C)C(OC)=O
InChI:   InChI=1/C17H19NO4S/c1-11-5-8-15(13(3)9-11)18-23(20,21)16-10-14(17(19)22-4)7-6-12(16)2/h5-10,18H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3655 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: 0.187012  Sterimol/B1: 2.10383  Sterimol/B2: 3.04473  Sterimol/B3: 5.49006
  Sterimol/B4: 9.6392  Sterimol/L: 13.8291 
 
 Surface and Volume Properties
  Accessible surface: 552.855  Positive charged surface: 332.025  Negative charged surface: 220.83  Volume: 308.125
  Hydrophobic surface: 446.263  Hydrophilic surface: 106.592
 
 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.