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PUBCHEM-ZINC06520147

 MMsINC code: MMs03778662
Type: Neutral
Formula: C16H18N2O5S
SMILES:   S(C=1N(COCCO)C(=O)NC(=O)C=1C)c1cc(ccc1)C(=O)C
InChI:   InChI=1/C16H18N2O5S/c1-10-14(21)17-16(22)18(9-23-7-6-19)15(10)24-13-5-3-4-12(8-13)11(2)20/h3-5,8,19H,6-7,9H2,1-2H3,(H,17,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.1203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.395 g/mol  logS: -3.45238  SlogP: 1.731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156504  Sterimol/B1: 2.30543  Sterimol/B2: 2.8687  Sterimol/B3: 6.49632
  Sterimol/B4: 8.483  Sterimol/L: 15.1271 
 
 Surface and Volume Properties
  Accessible surface: 565.449  Positive charged surface: 336.922  Negative charged surface: 228.527  Volume: 309.75
  Hydrophobic surface: 337.763  Hydrophilic surface: 227.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.