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ENAMINE-ZINC03208259

 MMsINC code: MMs01306744
Type: Neutral
Formula: C9H11NO4S
SMILES:   S(=O)(=O)(N)c1cc(ccc1)C(OCC)=O
InChI:   InChI=1/C9H11NO4S/c1-2-14-9(11)7-4-3-5-8(6-7)15(10,12)13/h3-6H,2H2,1H3,(H2,10,12,13)

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Potential Energy
Epot(MMFF94)=9.55449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.256 g/mol  logS: -2.32043  SlogP: 0.5107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401382  Sterimol/B1: 2.87943  Sterimol/B2: 3.20596  Sterimol/B3: 3.79261
  Sterimol/B4: 4.66602  Sterimol/L: 13.9148 
 
 Surface and Volume Properties
  Accessible surface: 428.894  Positive charged surface: 242.813  Negative charged surface: 186.081  Volume: 193.625
  Hydrophobic surface: 235.788  Hydrophilic surface: 193.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01306745
ENAMINE-ZINC03208259