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ENAMINE-ZINC06509656

 MMsINC code: MMs01666070
Type: Neutral
Formula: C14H16N2O5S
SMILES:   S(=O)(=O)(CC=1NC(=O)NCC=1C(OCC)=O)c1ccccc1
InChI:   InChI=1/C14H16N2O5S/c1-2-21-13(17)11-8-15-14(18)16-12(11)9-22(19,20)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H2,15,16,18)

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Potential Energy
Epot(MMFF94)=30.7415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.357 g/mol  logS: -3.00454  SlogP: 0.5903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0963593  Sterimol/B1: 2.19753  Sterimol/B2: 2.48593  Sterimol/B3: 4.95496
  Sterimol/B4: 10.0622  Sterimol/L: 13.8353 
 
 Surface and Volume Properties
  Accessible surface: 540.85  Positive charged surface: 317.739  Negative charged surface: 223.112  Volume: 279.375
  Hydrophobic surface: 334.427  Hydrophilic surface: 206.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.