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CHEMBRIDGE-ZINC01056658

 MMsINC code: MMs00655061
Type: Neutral
Formula: C9H11NO4S
SMILES:   s1c(NC(OC)=O)c(cc1C)C(OC)=O
InChI:   InChI=1/C9H11NO4S/c1-5-4-6(8(11)13-2)7(15-5)10-9(12)14-3/h4H,1-3H3,(H,10,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.6544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.256 g/mol  logS: -2.32392  SlogP: 2.02142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020595  Sterimol/B1: 2.18672  Sterimol/B2: 2.37617  Sterimol/B3: 2.51216
  Sterimol/B4: 8.64906  Sterimol/L: 13.0383 
 
 Surface and Volume Properties
  Accessible surface: 432.061  Positive charged surface: 303.332  Negative charged surface: 128.729  Volume: 200.625
  Hydrophobic surface: 342.177  Hydrophilic surface: 89.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.