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NCID-ZINC02022333

 MMsINC code: MMs02377709
Type: Neutral
Formula: C7H16O5S2
SMILES:   S(=O)(=O)(CC(O)CS(=O)(=O)CC)CC
InChI:   InChI=1/C7H16O5S2/c1-3-13(9,10)5-7(8)6-14(11,12)4-2/h7-8H,3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.3897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.332 g/mol  logS: -0.26476  SlogP: -0.7833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518004  Sterimol/B1: 3.03993  Sterimol/B2: 3.05928  Sterimol/B3: 3.3851
  Sterimol/B4: 3.47231  Sterimol/L: 15.3966 
 
 Surface and Volume Properties
  Accessible surface: 440.364  Positive charged surface: 258.458  Negative charged surface: 181.906  Volume: 205.75
  Hydrophobic surface: 253.875  Hydrophilic surface: 186.489
 
 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.