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CHEMBLOCK-ZINC04653727

 MMsINC code: MMs00567990
Type: Ionized
Formula: C10H10O8S-2
SMILES:   s1c(C(=O)[O-])c(OCCO)c(OCCO)c1C(=O)[O-]
InChI:   InChI=1/C10H12O8S/c11-1-3-17-5-6(18-4-2-12)8(10(15)16)19-7(5)9(13)14/h11-12H,1-4H2,(H,13,14)(H,15,16)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.248 g/mol  logS: -1.49985  SlogP: -2.7827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118377  Sterimol/B1: 2.79612  Sterimol/B2: 2.83186  Sterimol/B3: 3.64102
  Sterimol/B4: 7.17866  Sterimol/L: 10.7702 
 
 Surface and Volume Properties
  Accessible surface: 447.529  Positive charged surface: 235.4  Negative charged surface: 212.129  Volume: 228.125
  Hydrophobic surface: 206.076  Hydrophilic surface: 241.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 4  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00567989
CHEMBLOCK-ZINC04653727