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CHEMDIV-ZINC00267484

 MMsINC code: MMs00848552
Type: Neutral
Formula: C12H16N2O5S
SMILES:   S(=O)(=O)(NC(C(OC)=O)C)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C12H16N2O5S/c1-8(12(16)19-3)14-20(17,18)11-6-4-10(5-7-11)13-9(2)15/h4-8,14H,1-3H3,(H,13,15)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=38.1041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.335 g/mol  logS: -2.16769  SlogP: 0.4848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986957  Sterimol/B1: 2.92462  Sterimol/B2: 4.03492  Sterimol/B3: 4.63186
  Sterimol/B4: 6.37156  Sterimol/L: 14.7905 
 
 Surface and Volume Properties
  Accessible surface: 522.162  Positive charged surface: 317.699  Negative charged surface: 204.463  Volume: 259.75
  Hydrophobic surface: 345.058  Hydrophilic surface: 177.104
 
 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.