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PUBCHEM-ZINC00402349

 MMsINC code: MMs02676195
Type: Ionized
Formula: C9H9O4S2-
SMILES:   S(SCC(=O)[O-])(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C9H10O4S2/c1-7-2-4-8(5-3-7)15(12,13)14-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.3198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.299 g/mol  logS: -3.35958  SlogP: 0.16682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167889  Sterimol/B1: 3.19845  Sterimol/B2: 3.42619  Sterimol/B3: 4.18041
  Sterimol/B4: 5.39407  Sterimol/L: 12.244 
 
 Surface and Volume Properties
  Accessible surface: 402.898  Positive charged surface: 163.535  Negative charged surface: 239.363  Volume: 200.875
  Hydrophobic surface: 232.312  Hydrophilic surface: 170.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs02676194
PUBCHEM-ZINC00402349