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PUBCHEM-ZINC06825043

 MMsINC code: MMs03869404
Type: Neutral
Formula: C9H9NO5S
SMILES:   s1c(C(O)=O)c(C)c(C(O)=O)c1NC(=O)C
InChI:   InChI=1/C9H9NO5S/c1-3-5(8(12)13)7(10-4(2)11)16-6(3)9(14)15/h1-2H3,(H,10,11)(H,12,13)(H,14,15)

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Potential Energy
Epot(MMFF94)=42.2825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.239 g/mol  logS: -1.81153  SlogP: 1.41132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326179  Sterimol/B1: 2.83437  Sterimol/B2: 2.90279  Sterimol/B3: 3.96491
  Sterimol/B4: 6.12894  Sterimol/L: 12.081 
 
 Surface and Volume Properties
  Accessible surface: 420.342  Positive charged surface: 215.983  Negative charged surface: 204.359  Volume: 195.5
  Hydrophobic surface: 200.395  Hydrophilic surface: 219.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03869405
PUBCHEM-ZINC06825043