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NCID-ZINC01618740

 MMsINC code: MMs02267407
Type: Neutral
Formula: C8H12O6P2S
SMILES:   S(CC(P(O)(O)=O)P(O)(O)=O)c1ccccc1
InChI:   InChI=1/C8H12O6P2S/c9-15(10,11)8(16(12,13)14)6-17-7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,9,10,11)(H2,12,13,14)

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Potential Energy
Epot(MMFF94)=-69.2699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.192 g/mol  logS: -0.94797  SlogP: -0.6802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137914  Sterimol/B1: 3.80289  Sterimol/B2: 4.19144  Sterimol/B3: 4.2026
  Sterimol/B4: 4.67759  Sterimol/L: 13.2269 
 
 Surface and Volume Properties
  Accessible surface: 456.036  Positive charged surface: 240.847  Negative charged surface: 215.189  Volume: 227
  Hydrophobic surface: 222.471  Hydrophilic surface: 233.565
 
 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.