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PUBCHEM-ZINC06520165

 MMsINC code: MMs03778680
Type: Neutral
Formula: C15H18N2O5S
SMILES:   S(C=1N(COCCO)C(=O)NC(=O)C=1C)c1cc(OC)ccc1
InChI:   InChI=1/C15H18N2O5S/c1-10-13(19)16-15(20)17(9-22-7-6-18)14(10)23-12-5-3-4-11(8-12)21-2/h3-5,8,18H,6-7,9H2,1-2H3,(H,16,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.448 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: 0.159859  Sterimol/B1: 2.32327  Sterimol/B2: 2.86922  Sterimol/B3: 6.43404
  Sterimol/B4: 8.4784  Sterimol/L: 15.0541 
 
 Surface and Volume Properties
  Accessible surface: 552.31  Positive charged surface: 370.214  Negative charged surface: 182.096  Volume: 299.125
  Hydrophobic surface: 355.243  Hydrophilic surface: 197.067
 
 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.