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NCID-ZINC01574718

 MMsINC code: MMs02233760
Type: Neutral
Formula: C6H11NO5S
SMILES:   S(=O)(=O)(N1CCOCC1)CC(O)=O
InChI:   InChI=1/C6H11NO5S/c8-6(9)5-13(10,11)7-1-3-12-4-2-7/h1-5H2,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.93328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.222 g/mol  logS: 0.2381  SlogP: -1.267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212692  Sterimol/B1: 2.32006  Sterimol/B2: 3.06783  Sterimol/B3: 3.64284
  Sterimol/B4: 4.84417  Sterimol/L: 11.0852 
 
 Surface and Volume Properties
  Accessible surface: 362.638  Positive charged surface: 248.64  Negative charged surface: 113.998  Volume: 166.375
  Hydrophobic surface: 196.766  Hydrophilic surface: 165.872
 
 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


MMs02233761
NCID-ZINC01574718