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PUBCHEM-ZINC05976324

 MMsINC code: MMs03471798
Type: Neutral
Formula: C14H21O9S+
SMILES:   [SH2+]C1OC(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C
InChI:   InChI=1/C14H20O9S/c1-6(15)19-5-10-11(20-7(2)16)12(21-8(3)17)13(14(24)23-10)22-9(4)18/h10-14,24H,5H2,1-4H3/p+1/t10-,11-,12-,13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=64.0148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.379 g/mol  logS: -2.40523  SlogP: -0.919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188212  Sterimol/B1: 2.46392  Sterimol/B2: 3.84257  Sterimol/B3: 4.97166
  Sterimol/B4: 8.64116  Sterimol/L: 15.2212 
 
 Surface and Volume Properties
  Accessible surface: 599.327  Positive charged surface: 352.275  Negative charged surface: 247.052  Volume: 313.875
  Hydrophobic surface: 442.163  Hydrophilic surface: 157.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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.