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CHEMBLOCK-ZINC02169924

 MMsINC code: MMs00529689
Type: Ionized
Formula: C11H11NO6S-2
SMILES:   S(=O)(=O)(NC(CCC(=O)[O-])C(=O)[O-])c1ccccc1
InChI:   InChI=1/C11H13NO6S/c13-10(14)7-6-9(11(15)16)12-19(17,18)8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H,13,14)(H,15,16)/p-2/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=32.0609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.276 g/mol  logS: -1.81913  SlogP: -2.3865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146823  Sterimol/B1: 3.068  Sterimol/B2: 4.05579  Sterimol/B3: 4.18918
  Sterimol/B4: 5.40518  Sterimol/L: 14.046 
 
 Surface and Volume Properties
  Accessible surface: 453.859  Positive charged surface: 194.849  Negative charged surface: 259.01  Volume: 233.875
  Hydrophobic surface: 224.878  Hydrophilic surface: 228.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 4  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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Parent related molecule:


MMs00529688
CHEMBLOCK-ZINC02169924