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KEYORGANICS-ZINC01395754

 MMsINC code: MMs02102928
Type: Tautomer
Formula: C10H11NO4S
SMILES:   s1ccc(NC(=O)\C=C(\O)/C)c1C(OC)=O
InChI:   InChI=1/C10H11NO4S/c1-6(12)5-8(13)11-7-3-4-16-9(7)10(14)15-2/h3-5,12H,1-2H3,(H,11,13)/b6-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.267 g/mol  logS: -1.96263  SlogP: 1.935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241022  Sterimol/B1: 2.35153  Sterimol/B2: 2.97116  Sterimol/B3: 4.3338
  Sterimol/B4: 5.56478  Sterimol/L: 13.7017 
 
 Surface and Volume Properties
  Accessible surface: 438.934  Positive charged surface: 253.142  Negative charged surface: 185.792  Volume: 209
  Hydrophobic surface: 329.501  Hydrophilic surface: 109.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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:


MMs02102924
KEYORGANICS-ZINC01395754