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NCID-ZINC02022332

 MMsINC code: MMs02377708
Type: Neutral
Formula: C5H12O5S2
SMILES:   S(=O)(=O)(CC(O)CS(=O)(=O)C)C
InChI:   InChI=1/C5H12O5S2/c1-11(7,8)3-5(6)4-12(2,9)10/h5-6H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.7117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.278 g/mol  logS: 0.38966  SlogP: -1.5635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874088  Sterimol/B1: 2.41968  Sterimol/B2: 2.72371  Sterimol/B3: 3.69985
  Sterimol/B4: 4.12331  Sterimol/L: 13.0186 
 
 Surface and Volume Properties
  Accessible surface: 380.498  Positive charged surface: 196.392  Negative charged surface: 184.105  Volume: 169.5
  Hydrophobic surface: 223.032  Hydrophilic surface: 157.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.