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ASINEX-ZINC02559373

 MMsINC code: MMs00274788
Type: Neutral
Formula: C11H13NO5S
SMILES:   S(=O)(=O)(CCC(O)=O)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C11H13NO5S/c1-8(13)12-9-2-4-10(5-3-9)18(16,17)7-6-11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.7503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.293 g/mol  logS: -1.61278  SlogP: 0.8934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612849  Sterimol/B1: 3.08585  Sterimol/B2: 3.34558  Sterimol/B3: 4.26547
  Sterimol/B4: 4.4304  Sterimol/L: 16.3933 
 
 Surface and Volume Properties
  Accessible surface: 479.44  Positive charged surface: 261.042  Negative charged surface: 218.398  Volume: 228.5
  Hydrophobic surface: 270.774  Hydrophilic surface: 208.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules


MMs00274789
ASINEX-ZINC02559373