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IFLAB-ZINC02457097

 MMsINC code: MMs01990227
Type: Ionized
Formula: C9H15N2O7S-
SMILES:   S(=O)(=O)([O-])CC(O)C[NH+]1CCN(CC1)C(=O)C(=O)[O-]
InChI:   InChI=1/C9H16N2O7S/c12-7(6-19(16,17)18)5-10-1-3-11(4-2-10)8(13)9(14)15/h7,12H,1-6H2,(H,14,15)(H,16,17,18)/p-1/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.292 g/mol  logS: 0.17472  SlogP: -5.6305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827717  Sterimol/B1: 2.6875  Sterimol/B2: 2.84293  Sterimol/B3: 4.03409
  Sterimol/B4: 4.69928  Sterimol/L: 16.0683 
 
 Surface and Volume Properties
  Accessible surface: 467.442  Positive charged surface: 254.682  Negative charged surface: 212.76  Volume: 234.625
  Hydrophobic surface: 193.797  Hydrophilic surface: 273.645
 
 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: 0
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Parent related molecule:


MMs01990226
IFLAB-ZINC02457097