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PUBCHEM-ZINC05859677

 MMsINC code: MMs03421534
Type: Neutral
Formula: C9H21ClO5P2S
SMILES:   ClCP(=S)(OCC(C)C)OP(OCC)(OCC)=O
InChI:   InChI=1/C9H21ClO5P2S/c1-5-12-17(11,13-6-2)15-16(18,8-10)14-7-9(3)4/h9H,5-8H2,1-4H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=-17.0546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.729 g/mol  logS: -2.85337  SlogP: 3.2923  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.143527  Sterimol/B1: 2.29179  Sterimol/B2: 3.74901  Sterimol/B3: 4.87277
  Sterimol/B4: 8.82275  Sterimol/L: 15.4102 
 
 Surface and Volume Properties
  Accessible surface: 585.333  Positive charged surface: 351.998  Negative charged surface: 233.335  Volume: 290.75
  Hydrophobic surface: 351.887  Hydrophilic surface: 233.446
 
 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.