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ENAMINE-ZINC02641145

 MMsINC code: MMs01269147
Type: Neutral
Formula: C11H15NO6S
SMILES:   S(=O)(=O)(NC(C(O)C)C(O)=O)c1ccc(OC)cc1
InChI:   InChI=1/C11H15NO6S/c1-7(13)10(11(14)15)12-19(16,17)9-5-3-8(18-2)4-6-9/h3-7,10,12-13H,1-2H3,(H,14,15)/t7-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=38.4463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.308 g/mol  logS: -1.39375  SlogP: -0.1925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136939  Sterimol/B1: 2.45515  Sterimol/B2: 4.64737  Sterimol/B3: 4.79804
  Sterimol/B4: 5.13929  Sterimol/L: 14.1494 
 
 Surface and Volume Properties
  Accessible surface: 472.317  Positive charged surface: 291.157  Negative charged surface: 181.16  Volume: 242.875
  Hydrophobic surface: 266.902  Hydrophilic surface: 205.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01269148
ENAMINE-ZINC02641145