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KEYORGANICS-ZINC00166189

MMsINC code: MMs02092697

Type: Ionized
Formula: C11H13ClNO4S-
SMILES:   Clc1ccccc1S(=O)(=O)NC(C(C)C)C(=O)[O-]
InChI:   InChI=1/C11H14ClNO4S/c1-7(2)10(11(14)15)13-18(16,17)9-6-4-3-5-8(9)12/h3-7,10,13H,1-2H3,(H,14,15)/p-1/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=23.127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.747 g/mol  logS: -2.94419  SlogP: 0.3928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240308  Sterimol/B1: 2.52922  Sterimol/B2: 2.88523  Sterimol/B3: 5.58685
  Sterimol/B4: 6.53081  Sterimol/L: 11.3746 
 
 Surface and Volume Properties
  Accessible surface: 441.812  Positive charged surface: 194.677  Negative charged surface: 247.134  Volume: 243.75
  Hydrophobic surface: 277.838  Hydrophilic surface: 163.974
 
 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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MMs02092696
KEYORGANICS-ZINC00166189