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PUBCHEM-ZINC03156398

 MMsINC code: MMs03002547
Type: Ionized
Formula: C12H14NO5S-
SMILES:   s1c(C)c(C)c(C(OC)=O)c1NC(=O)CCC(=O)[O-]
InChI:   InChI=1/C12H15NO5S/c1-6-7(2)19-11(10(6)12(17)18-3)13-8(14)4-5-9(15)16/h4-5H2,1-3H3,(H,13,14)(H,15,16)/p-1

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Potential Energy
Epot(MMFF94)=21.3226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.312 g/mol  logS: -2.4277  SlogP: 0.62014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211098  Sterimol/B1: 2.40323  Sterimol/B2: 2.61238  Sterimol/B3: 5.49528
  Sterimol/B4: 5.79578  Sterimol/L: 15.0361 
 
 Surface and Volume Properties
  Accessible surface: 503.892  Positive charged surface: 305.929  Negative charged surface: 197.963  Volume: 249.625
  Hydrophobic surface: 342.082  Hydrophilic surface: 161.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs03002546
PUBCHEM-ZINC03156398