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ACROSORGANICS-ZINC01583444

 MMsINC code: MMs00009510
Type: Neutral
Formula: C6H13NO4S
SMILES:   S(O)(=O)(=O)CCN1CCOCC1
InChI:   InChI=1/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.1012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.239 g/mol  logS: 0.19954  SlogP: -1.3593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890252  Sterimol/B1: 2.43292  Sterimol/B2: 3.12421  Sterimol/B3: 3.14754
  Sterimol/B4: 5.17441  Sterimol/L: 11.8514 
 
 Surface and Volume Properties
  Accessible surface: 369.317  Positive charged surface: 258.537  Negative charged surface: 110.78  Volume: 163.5
  Hydrophobic surface: 229.044  Hydrophilic surface: 140.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.