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PUBCHEM-ZINC06520210

 MMsINC code: MMs03778719
Type: Neutral
Formula: C15H18N2O5S
SMILES:   S(C=1N(COCCO)C(=O)NC(=O)C=1C)c1ccccc1OC
InChI:   InChI=1/C15H18N2O5S/c1-10-13(19)16-15(20)17(9-22-8-7-18)14(10)23-12-6-4-3-5-11(12)21-2/h3-6,18H,7-9H2,1-2H3,(H,16,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.384 g/mol  logS: -3.19049  SlogP: 1.537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248138  Sterimol/B1: 2.23181  Sterimol/B2: 3.11102  Sterimol/B3: 6.48793
  Sterimol/B4: 8.05891  Sterimol/L: 12.9898 
 
 Surface and Volume Properties
  Accessible surface: 554.448  Positive charged surface: 373.549  Negative charged surface: 180.899  Volume: 301.25
  Hydrophobic surface: 363.586  Hydrophilic surface: 190.862
 
 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.