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ENAMINE-ZINC03277809

 MMsINC code: MMs01346199
Type: Neutral
Formula: C11H13NO4S
SMILES:   S(=O)(=O)(NC(C(O)=O)C)\C=C\c1ccccc1
InChI:   InChI=1/C11H13NO4S/c1-9(11(13)14)12-17(15,16)8-7-10-5-3-2-4-6-10/h2-9,12H,1H3,(H,13,14)/b8-7+/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=25.1064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.294 g/mol  logS: -1.76252  SlogP: 1.0498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530352  Sterimol/B1: 2.55609  Sterimol/B2: 2.82025  Sterimol/B3: 4.54627
  Sterimol/B4: 6.15189  Sterimol/L: 14.5239 
 
 Surface and Volume Properties
  Accessible surface: 460.349  Positive charged surface: 227.812  Negative charged surface: 232.537  Volume: 224.875
  Hydrophobic surface: 263.233  Hydrophilic surface: 197.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01346200
ENAMINE-ZINC03277809