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PUBCHEM-ZINC02037102

 MMsINC code: MMs02861669
Type: Neutral
Formula: C8H20O4P2S2
SMILES:   S=P(OCC)(OP(=S)(OCC)OCC)CC
InChI:   InChI=1/C8H20O4P2S2/c1-5-9-13(15,8-4)12-14(16,10-6-2)11-7-3/h5-8H2,1-4H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=-12.3151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.324 g/mol  logS: -3.55954  SlogP: 3.6664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.099372  Sterimol/B1: 2.91761  Sterimol/B2: 3.72111  Sterimol/B3: 5.46336
  Sterimol/B4: 6.65382  Sterimol/L: 14.3614 
 
 Surface and Volume Properties
  Accessible surface: 524.792  Positive charged surface: 317.309  Negative charged surface: 207.484  Volume: 268.25
  Hydrophobic surface: 319.535  Hydrophilic surface: 205.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.