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PUBCHEM-ZINC02047294

 MMsINC code: MMs02865317
Type: Ionized
Formula: C10H7NO6S-2
SMILES:   s1c2c(CCOC2)c(C(=O)[O-])c1NC(=O)C(=O)[O-]
InChI:   InChI=1/C10H9NO6S/c12-7(10(15)16)11-8-6(9(13)14)4-1-2-17-3-5(4)18-8/h1-3H2,(H,11,12)(H,13,14)(H,15,16)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.233 g/mol  logS: -2.49111  SlogP: -1.86093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232844  Sterimol/B1: 2.49698  Sterimol/B2: 2.9131  Sterimol/B3: 3.90733
  Sterimol/B4: 5.26319  Sterimol/L: 13.7688 
 
 Surface and Volume Properties
  Accessible surface: 418.382  Positive charged surface: 214.128  Negative charged surface: 204.254  Volume: 206
  Hydrophobic surface: 176.585  Hydrophilic surface: 241.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02865316
PUBCHEM-ZINC02047294