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BACHEM-ZINC02390934

 MMsINC code: MMs00483007
Type: Ionized
Formula: C15H20NO4S-
SMILES:   S(Cc1ccccc1)CC(NC(OC(C)(C)C)=O)C(=O)[O-]
InChI:   InChI=1/C15H21NO4S/c1-15(2,3)20-14(19)16-12(13(17)18)10-21-9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18)/p-1/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=38.5524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.394 g/mol  logS: -3.83763  SlogP: 1.8294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0867564  Sterimol/B1: 2.47495  Sterimol/B2: 3.45554  Sterimol/B3: 3.76199
  Sterimol/B4: 9.28561  Sterimol/L: 14.6183 
 
 Surface and Volume Properties
  Accessible surface: 586.899  Positive charged surface: 350.853  Negative charged surface: 236.046  Volume: 298.625
  Hydrophobic surface: 395.387  Hydrophilic surface: 191.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00483006
BACHEM-ZINC02390934