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PUBCHEM-ZINC05442473

 MMsINC code: MMs03270148
Type: Neutral
Formula: C13H21O4PS2
SMILES:   S(=O)(C)c1ccc(OP(=S)(OC(C)C)OC(C)C)cc1
InChI:   InChI=1/C13H21O4PS2/c1-10(2)15-18(19,16-11(3)4)17-12-6-8-13(9-7-12)20(5)14/h6-11H,1-5H3/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=57.1712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.413 g/mol  logS: -4.42031  SlogP: 3.8773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677588  Sterimol/B1: 2.346  Sterimol/B2: 2.83695  Sterimol/B3: 4.17322
  Sterimol/B4: 7.5097  Sterimol/L: 16.2992 
 
 Surface and Volume Properties
  Accessible surface: 558.063  Positive charged surface: 334.689  Negative charged surface: 223.375  Volume: 306.625
  Hydrophobic surface: 371.572  Hydrophilic surface: 186.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.