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PUBCHEM-ZINC06855225

 MMsINC code: MMs03875040
Type: Ionized
Formula: C10H19N2O6S-
SMILES:   S(=O)(=O)([O-])CC(O)CN1CC[NH+](CC1)CCC(=O)[O-]
InChI:   InChI=1/C10H20N2O6S/c13-9(8-19(16,17)18)7-12-5-3-11(4-6-12)2-1-10(14)15/h9,13H,1-8H2,(H,14,15)(H,16,17,18)/p-1/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.0325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.336 g/mol  logS: 0.46149  SlogP: -4.767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763083  Sterimol/B1: 2.30322  Sterimol/B2: 3.68802  Sterimol/B3: 3.69743
  Sterimol/B4: 5.01856  Sterimol/L: 16.6024 
 
 Surface and Volume Properties
  Accessible surface: 491.089  Positive charged surface: 286.231  Negative charged surface: 204.858  Volume: 250.5
  Hydrophobic surface: 230.467  Hydrophilic surface: 260.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 5  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03875039
PUBCHEM-ZINC06855225