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ENAMINE-ZINC02661407

 MMsINC code: MMs01282450
Type: Neutral
Formula: C11H13NO6S
SMILES:   S(=O)(=O)(NCC(O)=O)c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C11H13NO6S/c1-2-18-11(15)8-3-5-9(6-4-8)19(16,17)12-7-10(13)14/h3-6,12H,2,7H2,1H3,(H,13,14)

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Potential Energy
Epot(MMFF94)=22.4914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.292 g/mol  logS: -1.92764  SlogP: 0.2262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652992  Sterimol/B1: 3.18637  Sterimol/B2: 3.40852  Sterimol/B3: 3.84925
  Sterimol/B4: 6.09354  Sterimol/L: 15.6039 
 
 Surface and Volume Properties
  Accessible surface: 500.594  Positive charged surface: 284.996  Negative charged surface: 215.599  Volume: 238.5
  Hydrophobic surface: 249.125  Hydrophilic surface: 251.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01282451
ENAMINE-ZINC02661407