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NCID-ZINC01703916

 MMsINC code: MMs02332864
Type: Neutral
Formula: C7H14O7S
SMILES:   S(OC1C(O)C(O)COC1OC)(=O)(=O)C
InChI:   InChI=1/C7H14O7S/c1-12-7-6(14-15(2,10)11)5(9)4(8)3-13-7/h4-9H,3H2,1-2H3/t4-,5+,6-,7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.248 g/mol  logS: 0.13396  SlogP: -1.9443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138007  Sterimol/B1: 2.13641  Sterimol/B2: 2.72134  Sterimol/B3: 3.36217
  Sterimol/B4: 8.05153  Sterimol/L: 10.6593 
 
 Surface and Volume Properties
  Accessible surface: 404.551  Positive charged surface: 287.415  Negative charged surface: 117.136  Volume: 192.25
  Hydrophobic surface: 247.112  Hydrophilic surface: 157.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.