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NCID-ZINC01621033

 MMsINC code: MMs02268986
Type: Neutral
Formula: C8H20O5P2S
SMILES:   S=P(OCC)(OCC)OP(OCC)(=O)CC
InChI:   InChI=1/C8H20O5P2S/c1-5-10-14(9,8-4)13-15(16,11-6-2)12-7-3/h5-8H2,1-4H3/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=-20.2477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.257 g/mol  logS: -2.30626  SlogP: 2.4798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.273129  Sterimol/B1: 2.50813  Sterimol/B2: 4.37568  Sterimol/B3: 6.04446
  Sterimol/B4: 7.04002  Sterimol/L: 12.9491 
 
 Surface and Volume Properties
  Accessible surface: 531.794  Positive charged surface: 359.798  Negative charged surface: 171.996  Volume: 255.875
  Hydrophobic surface: 361.74  Hydrophilic surface: 170.054
 
 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.