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ENAMINE-ZINC03278395

 MMsINC code: MMs01346555
Type: Neutral
Formula: C11H14ClNO4S
SMILES:   Clc1ccc(cc1S(=O)(=O)NC(C)(C)C)C(O)=O
InChI:   InChI=1/C11H14ClNO4S/c1-11(2,3)13-18(16,17)9-6-7(10(14)15)4-5-8(9)12/h4-6,13H,1-3H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=29.9814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.755 g/mol  logS: -2.90818  SlogP: 2.115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185918  Sterimol/B1: 2.33903  Sterimol/B2: 3.87424  Sterimol/B3: 5.57637
  Sterimol/B4: 5.74444  Sterimol/L: 12.5838 
 
 Surface and Volume Properties
  Accessible surface: 447.316  Positive charged surface: 225.73  Negative charged surface: 221.586  Volume: 241.375
  Hydrophobic surface: 242.259  Hydrophilic surface: 205.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01346556
ENAMINE-ZINC03278395