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ASINEX-ZINC00186516

 MMsINC code: MMs00087662
Type: Ionized
Formula: C12H16NO4S-
SMILES:   S(=O)(=O)(NC(CC(C)C)C(=O)[O-])c1ccccc1
InChI:   InChI=1/C12H17NO4S/c1-9(2)8-11(12(14)15)13-18(16,17)10-6-4-3-5-7-10/h3-7,9,11,13H,8H2,1-2H3,(H,14,15)/p-1/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=23.3254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.329 g/mol  logS: -3.03857  SlogP: 0.1295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13704  Sterimol/B1: 4.03587  Sterimol/B2: 4.28652  Sterimol/B3: 4.65524
  Sterimol/B4: 4.67133  Sterimol/L: 13.5096 
 
 Surface and Volume Properties
  Accessible surface: 465.865  Positive charged surface: 242.377  Negative charged surface: 223.488  Volume: 244.75
  Hydrophobic surface: 296.722  Hydrophilic surface: 169.143
 
 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:


MMs00087661
ASINEX-ZINC00186516