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IFLAB-ZINC03866026

 MMsINC code: MMs02005840
Type: Neutral
Formula: C6H12O4S
SMILES:   S1(=O)(=O)CC(OCCO)CC1
InChI:   InChI=1/C6H12O4S/c7-2-3-10-6-1-4-11(8,9)5-6/h6-7H,1-5H2/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.2086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.224 g/mol  logS: 0.00758  SlogP: -0.8176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101866  Sterimol/B1: 2.33612  Sterimol/B2: 2.90691  Sterimol/B3: 3.11838
  Sterimol/B4: 4.86484  Sterimol/L: 11.2268 
 
 Surface and Volume Properties
  Accessible surface: 365.655  Positive charged surface: 244.718  Negative charged surface: 120.937  Volume: 155.25
  Hydrophobic surface: 231.127  Hydrophilic surface: 134.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.