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ASINEX-ZINC00874546

 MMsINC code: MMs00203194
Type: Ionized
Formula: C12H16NO5S-
SMILES:   S(=O)(=O)(NC(C(C)C)C(=O)[O-])c1ccc(OC)cc1
InChI:   InChI=1/C12H17NO5S/c1-8(2)11(12(14)15)13-19(16,17)10-6-4-9(18-3)5-7-10/h4-8,11,13H,1-3H3,(H,14,15)/p-1/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=36.3567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.328 g/mol  logS: -2.26028  SlogP: -0.252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137058  Sterimol/B1: 2.6939  Sterimol/B2: 3.06656  Sterimol/B3: 4.72674
  Sterimol/B4: 6.84603  Sterimol/L: 13.8169 
 
 Surface and Volume Properties
  Accessible surface: 483.839  Positive charged surface: 279.164  Negative charged surface: 204.675  Volume: 252.125
  Hydrophobic surface: 298.443  Hydrophilic surface: 185.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00203193
ASINEX-ZINC00874546