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PUBCHEM-ZINC05650917

 MMsINC code: MMs03337210
Type: Neutral
Formula: C11H17O4PS2
SMILES:   S(=O)(=O)(CC)c1ccc(OP(=S)(OCC)C)cc1
InChI:   InChI=1/C11H17O4PS2/c1-4-14-16(3,17)15-10-6-8-11(9-7-10)18(12,13)5-2/h6-9H,4-5H2,1-3H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=45.3706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.359 g/mol  logS: -3.36185  SlogP: 2.8348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451473  Sterimol/B1: 2.24257  Sterimol/B2: 3.59996  Sterimol/B3: 4.04465
  Sterimol/B4: 4.42051  Sterimol/L: 17.5058 
 
 Surface and Volume Properties
  Accessible surface: 517.886  Positive charged surface: 283.867  Negative charged surface: 234.019  Volume: 266.5
  Hydrophobic surface: 328.036  Hydrophilic surface: 189.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.