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CHEMDIV-ZINC01264992

 MMsINC code: MMs00864976
Type: Neutral
Formula: C10H13NO6S
SMILES:   S(=O)(=O)(NC(C(O)=O)CO)c1ccc(OC)cc1
InChI:   InChI=1/C10H13NO6S/c1-17-7-2-4-8(5-3-7)18(15,16)11-9(6-12)10(13)14/h2-5,9,11-12H,6H2,1H3,(H,13,14)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=32.5161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.281 g/mol  logS: -1.06654  SlogP: -0.581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139264  Sterimol/B1: 2.878  Sterimol/B2: 3.64561  Sterimol/B3: 4.30852
  Sterimol/B4: 6.33078  Sterimol/L: 14.0671 
 
 Surface and Volume Properties
  Accessible surface: 468.153  Positive charged surface: 286.497  Negative charged surface: 181.656  Volume: 226.875
  Hydrophobic surface: 250.431  Hydrophilic surface: 217.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00864977
CHEMDIV-ZINC01264992