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PUBCHEM-ZINC06361522

 MMsINC code: MMs03687016
Type: Ionized
Formula: C5H9O6PS-2
SMILES:   S1C(COP(=O)([O-])[O-])C(O)CC1O
InChI:   InChI=1/C5H11O6PS/c6-3-1-5(7)13-4(3)2-11-12(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/p-2/t3-,4-,5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-31.1825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.161 g/mol  logS: -0.13676  SlogP: -3.0537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196489  Sterimol/B1: 2.45257  Sterimol/B2: 2.78466  Sterimol/B3: 4.15485
  Sterimol/B4: 4.48553  Sterimol/L: 10.8428 
 
 Surface and Volume Properties
  Accessible surface: 350.647  Positive charged surface: 155.805  Negative charged surface: 194.842  Volume: 162
  Hydrophobic surface: 135.937  Hydrophilic surface: 214.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 3  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs03687015
PUBCHEM-ZINC06361522