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NCID-ZINC01760459

 MMsINC code: MMs02366971
Type: Ionized
Formula: C10H12NO5S-
SMILES:   S(=O)(=O)(NCC(O)C)c1cc(ccc1)C(=O)[O-]
InChI:   InChI=1/C10H13NO5S/c1-7(12)6-11-17(15,16)9-4-2-3-8(5-9)10(13)14/h2-5,7,11-12H,6H2,1H3,(H,13,14)/p-1/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=12.6126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.274 g/mol  logS: -1.57738  SlogP: -1.2908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182614  Sterimol/B1: 3.15514  Sterimol/B2: 3.40446  Sterimol/B3: 4.92817
  Sterimol/B4: 6.52262  Sterimol/L: 11.6653 
 
 Surface and Volume Properties
  Accessible surface: 448.919  Positive charged surface: 217.083  Negative charged surface: 231.835  Volume: 217.625
  Hydrophobic surface: 215.659  Hydrophilic surface: 233.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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:


MMs02366970
NCID-ZINC01760459