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PUBCHEM-ZINC05575493

 MMsINC code: MMs03311502
Type: Neutral
Formula: C13H19NO7S2
SMILES:   S(=O)(=O)(NC(C(OCC)=O)COS(=O)(=O)C)c1ccc(cc1)C
InChI:   InChI=1/C13H19NO7S2/c1-4-20-13(15)12(9-21-22(3,16)17)14-23(18,19)11-7-5-10(2)6-8-11/h5-8,12,14H,4,9H2,1-3H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=35.0464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.427 g/mol  logS: -2.79789  SlogP: 0.18122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101025  Sterimol/B1: 2.22179  Sterimol/B2: 3.65553  Sterimol/B3: 4.1106
  Sterimol/B4: 9.96555  Sterimol/L: 15.804 
 
 Surface and Volume Properties
  Accessible surface: 571.27  Positive charged surface: 314.551  Negative charged surface: 256.718  Volume: 303.375
  Hydrophobic surface: 382.933  Hydrophilic surface: 188.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.