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CHEMDIV-ZINC00091143

 MMsINC code: MMs00832001
Type: Ionized
Formula: C12H16NO5S-
SMILES:   S(=O)(=O)(NC(CCC)C(=O)[O-])c1ccc(OC)cc1
InChI:   InChI=1/C12H17NO5S/c1-3-4-11(12(14)15)13-19(16,17)10-7-5-9(18-2)6-8-10/h5-8,11,13H,3-4H2,1-2H3,(H,14,15)/p-1/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=27.5035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.328 g/mol  logS: -2.57373  SlogP: -0.1079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104998  Sterimol/B1: 2.91776  Sterimol/B2: 3.79196  Sterimol/B3: 4.56941
  Sterimol/B4: 5.60731  Sterimol/L: 15.3291 
 
 Surface and Volume Properties
  Accessible surface: 489.477  Positive charged surface: 291.059  Negative charged surface: 198.417  Volume: 253.75
  Hydrophobic surface: 320.835  Hydrophilic surface: 168.642
 
 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:


MMs00832000
CHEMDIV-ZINC00091143