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PUBCHEM-ZINC02019257

 MMsINC code: MMs02854917
Type: Neutral
Formula: C11H17O5PS2
SMILES:   S(=O)(=O)(C)c1ccc(OP(=S)(OCC)OCC)cc1
InChI:   InChI=1/C11H17O5PS2/c1-4-14-17(18,15-5-2)16-10-6-8-11(9-7-10)19(3,12)13/h6-9H,4-5H2,1-3H3

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Potential Energy
Epot(MMFF94)=48.0404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.358 g/mol  logS: -3.61641  SlogP: 2.7664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549478  Sterimol/B1: 2.10913  Sterimol/B2: 3.29712  Sterimol/B3: 3.86587
  Sterimol/B4: 7.87929  Sterimol/L: 16.2495 
 
 Surface and Volume Properties
  Accessible surface: 538.066  Positive charged surface: 301.165  Negative charged surface: 236.901  Volume: 275.75
  Hydrophobic surface: 359.222  Hydrophilic surface: 178.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.