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PUBCHEM-ZINC05113404

 MMsINC code: MMs03201664
Type: Neutral
Formula: C7H17NO5S
SMILES:   S(O)(=O)(=O)CCCN(CCO)CCO
InChI:   InChI=1/C7H17NO5S/c9-5-3-8(4-6-10)2-1-7-14(11,12)13/h9-10H,1-7H2,(H,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.9584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.281 g/mol  logS: 0.69433  SlogP: -2.0148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108014  Sterimol/B1: 3.31947  Sterimol/B2: 3.53177  Sterimol/B3: 4.28882
  Sterimol/B4: 4.52055  Sterimol/L: 13.0356 
 
 Surface and Volume Properties
  Accessible surface: 437.387  Positive charged surface: 315.079  Negative charged surface: 122.308  Volume: 196.75
  Hydrophobic surface: 224.032  Hydrophilic surface: 213.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.