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CHEMDIV-ZINC00267502

 MMsINC code: MMs00848559
Type: Neutral
Formula: C14H20N2O5S
SMILES:   S(=O)(=O)(NC(C(C)C)C(OC)=O)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C14H20N2O5S/c1-9(2)13(14(18)21-4)16-22(19,20)12-7-5-11(6-8-12)15-10(3)17/h5-9,13,16H,1-4H3,(H,15,17)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=53.5072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.389 g/mol  logS: -2.57123  SlogP: 1.1209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088507  Sterimol/B1: 2.31726  Sterimol/B2: 3.54486  Sterimol/B3: 4.07367
  Sterimol/B4: 7.55186  Sterimol/L: 16.7869 
 
 Surface and Volume Properties
  Accessible surface: 546.12  Positive charged surface: 334.943  Negative charged surface: 211.177  Volume: 293.125
  Hydrophobic surface: 357.294  Hydrophilic surface: 188.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.