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PUBCHEM-ZINC05701276

 MMsINC code: MMs03353413
Type: Neutral
Formula: C9H13O4PS2
SMILES:   S(=O)(C)c1ccc(OP(=S)(OC)OC)cc1
InChI:   InChI=1/C9H13O4PS2/c1-11-14(15,12-2)13-8-4-6-9(7-5-8)16(3)10/h4-7H,1-3H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=54.6855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.305 g/mol  logS: -3.11147  SlogP: 2.3201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061331  Sterimol/B1: 2.56441  Sterimol/B2: 3.16073  Sterimol/B3: 3.83386
  Sterimol/B4: 5.72011  Sterimol/L: 14.9239 
 
 Surface and Volume Properties
  Accessible surface: 469.007  Positive charged surface: 301.079  Negative charged surface: 167.928  Volume: 233.125
  Hydrophobic surface: 344.078  Hydrophilic surface: 124.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.