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PUBCHEM-ZINC05962481

 MMsINC code: MMs03462741
Type: Neutral
Formula: C17H20N2O5S
SMILES:   S(C=1N(COCCO)C(=O)NC(=O)C=1C(=O)C(C)C)c1ccccc1
InChI:   InChI=1/C17H20N2O5S/c1-11(2)14(21)13-15(22)18-17(23)19(10-24-9-8-20)16(13)25-12-6-4-3-5-7-12/h3-7,11,20H,8-10H2,1-2H3,(H,18,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.422 g/mol  logS: -3.875  SlogP: 1.7336  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.260345  Sterimol/B1: 4.20111  Sterimol/B2: 4.51545  Sterimol/B3: 5.34032
  Sterimol/B4: 7.611  Sterimol/L: 13.5615 
 
 Surface and Volume Properties
  Accessible surface: 587.934  Positive charged surface: 379.576  Negative charged surface: 208.358  Volume: 324.375
  Hydrophobic surface: 364.317  Hydrophilic surface: 223.617
 
 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.