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PUBCHEM-ZINC05518613

 MMsINC code: MMs03295547
Type: Neutral
Formula: C9H14O6P2S
SMILES:   S(Cc1ccccc1)CC(P(O)(O)=O)P(O)(O)=O
InChI:   InChI=1/C9H14O6P2S/c10-16(11,12)9(17(13,14)15)7-18-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,10,11,12)(H2,13,14,15)

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Potential Energy
Epot(MMFF94)=-50.3711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.219 g/mol  logS: -0.89201  SlogP: -0.2727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129559  Sterimol/B1: 2.46446  Sterimol/B2: 4.14039  Sterimol/B3: 4.43707
  Sterimol/B4: 4.99833  Sterimol/L: 13.4128 
 
 Surface and Volume Properties
  Accessible surface: 487.756  Positive charged surface: 269.932  Negative charged surface: 217.824  Volume: 246.125
  Hydrophobic surface: 256.612  Hydrophilic surface: 231.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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.