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IBS-ZINC04029924

 MMsINC code: MMs01876101
Type: Ionized
Formula: C13H10O6S-2
SMILES:   S(C(C)c1oc(cc1)C(=O)[O-])Cc1oc(cc1)C(=O)[O-]
InChI:   InChI=1/C13H12O6S/c1-7(9-4-5-11(19-9)13(16)17)20-6-8-2-3-10(18-8)12(14)15/h2-5,7H,6H2,1H3,(H,14,15)(H,16,17)/p-2/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.283 g/mol  logS: -4.71411  SlogP: 0.9559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882679  Sterimol/B1: 2.0788  Sterimol/B2: 2.56477  Sterimol/B3: 4.6199
  Sterimol/B4: 6.27075  Sterimol/L: 16.4073 
 
 Surface and Volume Properties
  Accessible surface: 514.073  Positive charged surface: 213.547  Negative charged surface: 300.526  Volume: 247.25
  Hydrophobic surface: 264.238  Hydrophilic surface: 249.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 0
  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:


MMs01876100
IBS-ZINC04029924