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PUBCHEM-ZINC06520156

 MMsINC code: MMs03778671
Type: Neutral
Formula: C18H24N2O4S
SMILES:   S(C=1N(COCCO)C(=O)NC(=O)C=1C)c1cc(ccc1)C(C)(C)C
InChI:   InChI=1/C18H24N2O4S/c1-12-15(22)19-17(23)20(11-24-9-8-21)16(12)25-14-7-5-6-13(10-14)18(2,3)4/h5-7,10,21H,8-9,11H2,1-4H3,(H,19,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.466 g/mol  logS: -5.15969  SlogP: 2.8259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145445  Sterimol/B1: 2.30832  Sterimol/B2: 2.74908  Sterimol/B3: 6.41663
  Sterimol/B4: 8.56416  Sterimol/L: 14.9002 
 
 Surface and Volume Properties
  Accessible surface: 601.444  Positive charged surface: 390.063  Negative charged surface: 211.381  Volume: 344.125
  Hydrophobic surface: 363.909  Hydrophilic surface: 237.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.