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PUBCHEM-ZINC06116123

 MMsINC code: MMs03545006
Type: Ionized
Formula: C9H12NO5S2-
SMILES:   S(=O)(=O)(NCCCS(=O)(=O)[O-])c1ccccc1
InChI:   InChI=1/C9H13NO5S2/c11-16(12,13)8-4-7-10-17(14,15)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,11,12,13)/p-1

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Potential Energy
Epot(MMFF94)=-0.928686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.329 g/mol  logS: -1.5167  SlogP: -0.0998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126784  Sterimol/B1: 2.46041  Sterimol/B2: 3.39622  Sterimol/B3: 4.501
  Sterimol/B4: 6.31881  Sterimol/L: 13.545 
 
 Surface and Volume Properties
  Accessible surface: 460.98  Positive charged surface: 202.038  Negative charged surface: 258.942  Volume: 220.75
  Hydrophobic surface: 260.306  Hydrophilic surface: 200.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03545005
PUBCHEM-ZINC06116123