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PUBCHEM-ZINC05537615

 MMsINC code: MMs03301526
Type: Ionized
Formula: C11H11NO5S-2
SMILES:   s1c(C)c(C)c(C(=O)[O-])c1NC(=O)CCC(=O)[O-]
InChI:   InChI=1/C11H13NO5S/c1-5-6(2)18-10(9(5)11(16)17)12-7(13)3-4-8(14)15/h3-4H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)/p-2

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Potential Energy
Epot(MMFF94)=18.2612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.277 g/mol  logS: -2.27582  SlogP: -0.80296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233695  Sterimol/B1: 2.94977  Sterimol/B2: 2.95344  Sterimol/B3: 3.9546
  Sterimol/B4: 5.65206  Sterimol/L: 14.5433 
 
 Surface and Volume Properties
  Accessible surface: 466.368  Positive charged surface: 227.601  Negative charged surface: 238.768  Volume: 226.375
  Hydrophobic surface: 256.009  Hydrophilic surface: 210.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  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:


MMs03301525
PUBCHEM-ZINC05537615