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PUBCHEM-ZINC06068771

 MMsINC code: MMs03521667
Type: Ionized
Formula: C8H8NO6S-
SMILES:   S(OCc1cnc(C)c(O)c1C=O)(=O)(=O)[O-]
InChI:   InChI=1/C8H9NO6S/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H,12,13,14)/p-1

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Potential Energy
Epot(MMFF94)=7.22522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.219 g/mol  logS: -0.40448  SlogP: 0.15132  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0318782  Sterimol/B1: 2.57835  Sterimol/B2: 3.01205  Sterimol/B3: 3.06311
  Sterimol/B4: 6.19487  Sterimol/L: 12.3448 
 
 Surface and Volume Properties
  Accessible surface: 406.719  Positive charged surface: 202.435  Negative charged surface: 204.284  Volume: 187.625
  Hydrophobic surface: 179.465  Hydrophilic surface: 227.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 3  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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Parent related molecule:


MMs03521666
PUBCHEM-ZINC06068771