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CHEMBLOCK-ZINC01428463

 MMsINC code: MMs00522362
Type: Neutral
Formula: C12H15NO5S
SMILES:   s1c(C(OC)=O)c(C)c(C(OCC)=O)c1NC(=O)C
InChI:   InChI=1/C12H15NO5S/c1-5-18-11(15)8-6(2)9(12(16)17-4)19-10(8)13-7(3)14/h5H2,1-4H3,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.32 g/mol  logS: -2.9634  SlogP: 1.97822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594709  Sterimol/B1: 2.13986  Sterimol/B2: 2.19885  Sterimol/B3: 4.75729
  Sterimol/B4: 9.11765  Sterimol/L: 14.5194 
 
 Surface and Volume Properties
  Accessible surface: 521.054  Positive charged surface: 334.193  Negative charged surface: 186.861  Volume: 252
  Hydrophobic surface: 389.644  Hydrophilic surface: 131.41
 
 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.