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CHEMDIV-ZINC01902845

 MMsINC code: MMs00869287
Type: Ionized
Formula: C13H18NO5S-
SMILES:   S(=O)(=O)(NC(CCCC)C(=O)[O-])c1ccc(OC)cc1
InChI:   InChI=1/C13H19NO5S/c1-3-4-5-12(13(15)16)14-20(17,18)11-8-6-10(19-2)7-9-11/h6-9,12,14H,3-5H2,1-2H3,(H,15,16)/p-1/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=27.2667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.355 g/mol  logS: -3.08895  SlogP: 0.2822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984042  Sterimol/B1: 2.76865  Sterimol/B2: 3.2176  Sterimol/B3: 5.23765
  Sterimol/B4: 5.55922  Sterimol/L: 16.6996 
 
 Surface and Volume Properties
  Accessible surface: 526.518  Positive charged surface: 322.605  Negative charged surface: 203.912  Volume: 271.125
  Hydrophobic surface: 356.769  Hydrophilic surface: 169.749
 
 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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MMs00869286
CHEMDIV-ZINC01902845