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PUBCHEM-ZINC01841345

 MMsINC code: MMs02821711
Type: Neutral
Formula: C8H19O2PS2
SMILES:   SP(=S)(OCC(C)C)OCC(C)C
InChI:   InChI=1/C8H19O2PS2/c1-7(2)5-9-11(12,13)10-6-8(3)4/h7-8H,5-6H2,1-4H3,(H,12,13)

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Potential Energy
Epot(MMFF94)=4.44189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.344 g/mol  logS: -3.42654  SlogP: 3.4859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843691  Sterimol/B1: 2.95852  Sterimol/B2: 4.04443  Sterimol/B3: 4.62847
  Sterimol/B4: 5.42816  Sterimol/L: 14.4295 
 
 Surface and Volume Properties
  Accessible surface: 483.37  Positive charged surface: 297.381  Negative charged surface: 185.989  Volume: 231.875
  Hydrophobic surface: 296.914  Hydrophilic surface: 186.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.