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PUBCHEM-ZINC05460654

 MMsINC code: MMs03276435
Type: Neutral
Formula: C13H17NO5S
SMILES:   s1c(C)c(C)c(C(OCC)=O)c1NC(=O)C(OCC)=O
InChI:   InChI=1/C13H17NO5S/c1-5-18-12(16)9-7(3)8(4)20-11(9)14-10(15)13(17)19-6-2/h5-6H2,1-4H3,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.347 g/mol  logS: -3.47016  SlogP: 2.04324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389799  Sterimol/B1: 2.09201  Sterimol/B2: 2.49505  Sterimol/B3: 4.61448
  Sterimol/B4: 10.3748  Sterimol/L: 15.3255 
 
 Surface and Volume Properties
  Accessible surface: 565.601  Positive charged surface: 347.041  Negative charged surface: 218.559  Volume: 271.125
  Hydrophobic surface: 400.249  Hydrophilic surface: 165.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.