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PUBCHEM-ZINC05963312

 MMsINC code: MMs03463698
Type: Neutral
Formula: C16H20N2O4S
SMILES:   S(C=1N(COCCO)C(=O)NC(=O)C=1C(C)C)c1ccccc1
InChI:   InChI=1/C16H20N2O4S/c1-11(2)13-14(20)17-16(21)18(10-22-9-8-19)15(13)23-12-6-4-3-5-7-12/h3-7,11,19H,8-10H2,1-2H3,(H,17,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.5253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.412 g/mol  logS: -4.17055  SlogP: 2.1645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.302475  Sterimol/B1: 2.21299  Sterimol/B2: 2.4539  Sterimol/B3: 6.30885
  Sterimol/B4: 9.46602  Sterimol/L: 12.8938 
 
 Surface and Volume Properties
  Accessible surface: 552.885  Positive charged surface: 356.366  Negative charged surface: 196.518  Volume: 308.625
  Hydrophobic surface: 341.038  Hydrophilic surface: 211.847
 
 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.