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ENAMINE-ZINC03394249

 MMsINC code: MMs01415705
Type: Ionized
Formula: C13H18NO4S-
SMILES:   S(=O)(=O)(NC(C(=O)[O-])C)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C13H19NO4S/c1-9(12(15)16)14-19(17,18)11-7-5-10(6-8-11)13(2,3)4/h5-9,14H,1-4H3,(H,15,16)/p-1/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=37.6133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.356 g/mol  logS: -3.82594  SlogP: 0.4008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147006  Sterimol/B1: 3.26934  Sterimol/B2: 3.65446  Sterimol/B3: 4.18253
  Sterimol/B4: 5.83572  Sterimol/L: 13.6409 
 
 Surface and Volume Properties
  Accessible surface: 491.666  Positive charged surface: 263.727  Negative charged surface: 227.939  Volume: 262.125
  Hydrophobic surface: 278.621  Hydrophilic surface: 213.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01415704
ENAMINE-ZINC03394249