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CHEMBRIDGE-ZINC02090299

 MMsINC code: MMs00702154
Type: Neutral
Formula: C12H10O2S4
SMILES:   s1c(ccc1SCCSc1sc(cc1)C=O)C=O
InChI:   InChI=1/C12H10O2S4/c13-7-9-1-3-11(17-9)15-5-6-16-12-4-2-10(8-14)18-12/h1-4,7-8H,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.474 g/mol  logS: -5.4701  SlogP: 4.319  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00508084  Sterimol/B1: 2.37435  Sterimol/B2: 2.37575  Sterimol/B3: 3.32657
  Sterimol/B4: 5.23536  Sterimol/L: 18.0358 
 
 Surface and Volume Properties
  Accessible surface: 522.337  Positive charged surface: 240.936  Negative charged surface: 281.401  Volume: 264
  Hydrophobic surface: 323.194  Hydrophilic surface: 199.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.