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IFLAB-ZINC02685261

 MMsINC code: MMs01993160
Type: Neutral
Formula: C14H13NO5S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C)c1cc(C(O)=O)c(O)cc1
InChI:   InChI=1/C14H13NO5S/c1-9-2-4-10(5-3-9)15-21(19,20)11-6-7-13(16)12(8-11)14(17)18/h2-8,15-16H,1H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.326 g/mol  logS: -3.12809  SlogP: 2.19962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183814  Sterimol/B1: 2.95898  Sterimol/B2: 3.44132  Sterimol/B3: 4.71131
  Sterimol/B4: 6.72294  Sterimol/L: 13.8753 
 
 Surface and Volume Properties
  Accessible surface: 505.874  Positive charged surface: 279.706  Negative charged surface: 226.169  Volume: 262.125
  Hydrophobic surface: 289.192  Hydrophilic surface: 216.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01993161
IFLAB-ZINC02685261