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PUBCHEM-ZINC04831697

 MMsINC code: MMs03177381
Type: Neutral
Formula: C7H12O4S2
SMILES:   S(=O)(=O)(CCCS(=O)(=O)C=C)C=C
InChI:   InChI=1/C7H12O4S2/c1-3-12(8,9)6-5-7-13(10,11)4-2/h3-4H,1-2,5-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.3057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.301 g/mol  logS: -0.54061  SlogP: 0.4931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682635  Sterimol/B1: 2.18331  Sterimol/B2: 2.96089  Sterimol/B3: 3.69784
  Sterimol/B4: 3.80955  Sterimol/L: 14.5507 
 
 Surface and Volume Properties
  Accessible surface: 420.223  Positive charged surface: 193.099  Negative charged surface: 227.124  Volume: 186.75
  Hydrophobic surface: 222.014  Hydrophilic surface: 198.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.