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PUBCHEM-ZINC05861612

 MMsINC code: MMs03422140
Type: Neutral
Formula: C8H19O2PS
SMILES:   S(P(OCC)(=O)CC)C(C)(C)C
InChI:   InChI=1/C8H19O2PS/c1-6-10-11(9,7-2)12-8(3,4)5/h6-7H2,1-5H3/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.70811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.278 g/mol  logS: -2.09667  SlogP: 2.6974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188718  Sterimol/B1: 2.14853  Sterimol/B2: 3.18926  Sterimol/B3: 4.16929
  Sterimol/B4: 7.01744  Sterimol/L: 10.7347 
 
 Surface and Volume Properties
  Accessible surface: 416.423  Positive charged surface: 275.951  Negative charged surface: 140.472  Volume: 214.25
  Hydrophobic surface: 283.788  Hydrophilic surface: 132.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.