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ENAMINE-ZINC04219129

 MMsINC code: MMs01536235
Type: Ionized
Formula: C11H12NO4S-
SMILES:   s1cccc1C(=O)CCC(=O)NCCC(=O)[O-]
InChI:   InChI=1/C11H13NO4S/c13-8(9-2-1-7-17-9)3-4-10(14)12-6-5-11(15)16/h1-2,7H,3-6H2,(H,12,14)(H,15,16)/p-1

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Potential Energy
Epot(MMFF94)=2.00673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.286 g/mol  logS: -1.57108  SlogP: -0.0328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0120912  Sterimol/B1: 2.37717  Sterimol/B2: 2.3781  Sterimol/B3: 3.62965
  Sterimol/B4: 3.7574  Sterimol/L: 17.6899 
 
 Surface and Volume Properties
  Accessible surface: 480.343  Positive charged surface: 245.879  Negative charged surface: 234.464  Volume: 226.5
  Hydrophobic surface: 298.422  Hydrophilic surface: 181.921
 
 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:


MMs01536234
ENAMINE-ZINC04219129