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IFLAB-ZINC04275692

 MMsINC code: MMs02034363
Type: Neutral
Formula: C11H11NO5S
SMILES:   s1ccc(C(OC)=O)c1NC(=O)C=1OCCOC=1
InChI:   InChI=1/C11H11NO5S/c1-15-11(14)7-2-5-18-10(7)12-9(13)8-6-16-3-4-17-8/h2,5-6H,3-4H2,1H3,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.277 g/mol  logS: -2.46239  SlogP: 1.3614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167941  Sterimol/B1: 1.969  Sterimol/B2: 2.86337  Sterimol/B3: 2.96919
  Sterimol/B4: 7.94657  Sterimol/L: 13.8875 
 
 Surface and Volume Properties
  Accessible surface: 464.003  Positive charged surface: 294.496  Negative charged surface: 169.507  Volume: 224.875
  Hydrophobic surface: 373.883  Hydrophilic surface: 90.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.