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ACROSORGANICS-ZINC01611594

 MMsINC code: MMs00009886
Type: Neutral
Formula: C7H17NO6S
SMILES:   S(O)(=O)(=O)CCCNC(CO)(CO)CO
InChI:   InChI=1/C7H17NO6S/c9-4-7(5-10,6-11)8-2-1-3-15(12,13)14/h8-11H,1-6H2,(H,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.0363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.28 g/mol  logS: 1.02782  SlogP: -2.9961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105252  Sterimol/B1: 2.68416  Sterimol/B2: 3.66092  Sterimol/B3: 4.47721
  Sterimol/B4: 4.6186  Sterimol/L: 14.2089 
 
 Surface and Volume Properties
  Accessible surface: 444.635  Positive charged surface: 308.111  Negative charged surface: 136.523  Volume: 202.125
  Hydrophobic surface: 174.479  Hydrophilic surface: 270.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  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


MMs00009887
ACROSORGANICS-ZINC01611594