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ASINEX-ZINC05000291

 MMsINC code: MMs00429304
Type: Ionized
Formula: C13H15N2O5S-
SMILES:   S(=O)(=O)(N1CCN(CC1)C=O)c1cc(ccc1C)C(=O)[O-]
InChI:   InChI=1/C13H16N2O5S/c1-10-2-3-11(13(17)18)8-12(10)21(19,20)15-6-4-14(9-16)5-7-15/h2-3,8-9H,4-7H2,1H3,(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.1302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.338 g/mol  logS: -1.80046  SlogP: -1.17878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211523  Sterimol/B1: 2.00956  Sterimol/B2: 4.20654  Sterimol/B3: 4.98711
  Sterimol/B4: 8.22919  Sterimol/L: 12.1305 
 
 Surface and Volume Properties
  Accessible surface: 490.362  Positive charged surface: 270.637  Negative charged surface: 219.726  Volume: 268
  Hydrophobic surface: 278.497  Hydrophilic surface: 211.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00429303
ASINEX-ZINC05000291