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CHEMBRIDGE-ZINC04892360

 MMsINC code: MMs00809027
Type: Ionized
Formula: C12H12NO5S-
SMILES:   s1c(NC(=O)\C=C\C(=O)[O-])c(cc1C)C(OCC)=O
InChI:   InChI=1/C12H13NO5S/c1-3-18-12(17)8-6-7(2)19-11(8)13-9(14)4-5-10(15)16/h4-6H,3H2,1-2H3,(H,13,14)(H,15,16)/p-1/b5-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.2196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.296 g/mol  logS: -3.33642  SlogP: 0.47782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012639  Sterimol/B1: 2.37489  Sterimol/B2: 2.38718  Sterimol/B3: 2.5291
  Sterimol/B4: 8.87775  Sterimol/L: 15.4661 
 
 Surface and Volume Properties
  Accessible surface: 513.012  Positive charged surface: 264.682  Negative charged surface: 248.33  Volume: 247.5
  Hydrophobic surface: 307.005  Hydrophilic surface: 206.007
 
 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:


MMs00809026
CHEMBRIDGE-ZINC04892360