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IBS-ZINC04029925

 MMsINC code: MMs01876103
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.588 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: 0.0802179  Sterimol/B1: 2.07962  Sterimol/B2: 3.91201  Sterimol/B3: 4.56997
  Sterimol/B4: 6.10471  Sterimol/L: 16.8496 
 
 Surface and Volume Properties
  Accessible surface: 518.418  Positive charged surface: 215.715  Negative charged surface: 302.703  Volume: 249.375
  Hydrophobic surface: 265.134  Hydrophilic surface: 253.284
 
 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:


MMs01876102
IBS-ZINC04029925