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NCID-ZINC01760555

 MMsINC code: MMs02367040
Type: Ionized
Formula: C10H9NO6S-2
SMILES:   S(=O)(=O)(N(C)C)c1cc(cc(c1)C(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C10H11NO6S/c1-11(2)18(16,17)8-4-6(9(12)13)3-7(5-8)10(14)15/h3-5H,1-2H3,(H,12,13)(H,14,15)/p-2

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Potential Energy
Epot(MMFF94)=31.9355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.249 g/mol  logS: -1.75814  SlogP: -2.3361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161655  Sterimol/B1: 2.15592  Sterimol/B2: 4.18561  Sterimol/B3: 4.74182
  Sterimol/B4: 6.64697  Sterimol/L: 10.5921 
 
 Surface and Volume Properties
  Accessible surface: 436.041  Positive charged surface: 201.554  Negative charged surface: 234.488  Volume: 216.875
  Hydrophobic surface: 188.056  Hydrophilic surface: 247.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02367039
NCID-ZINC01760555