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CHEMDIV-ZINC03028771

 MMsINC code: MMs00904809
Type: Neutral
Formula: C18H22N2O4S
SMILES:   s1ccc(C)c1CN(CC(OCC)=O)C(=O)Nc1cc(OC)ccc1
InChI:   InChI=1/C18H22N2O4S/c1-4-24-17(21)12-20(11-16-13(2)8-9-25-16)18(22)19-14-6-5-7-15(10-14)23-3/h5-10H,4,11-12H2,1-3H3,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.45 g/mol  logS: -3.843  SlogP: 3.92872  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0334477  Sterimol/B1: 2.30258  Sterimol/B2: 2.75812  Sterimol/B3: 3.76661
  Sterimol/B4: 10.5101  Sterimol/L: 17.6715 
 
 Surface and Volume Properties
  Accessible surface: 635.795  Positive charged surface: 404.981  Negative charged surface: 230.814  Volume: 343.75
  Hydrophobic surface: 533.458  Hydrophilic surface: 102.337
 
 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.