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ASINEX-ZINC01670400

 MMsINC code: MMs00255652
Type: Neutral
Formula: C13H19NO4S
SMILES:   S(=O)(=O)(NCCCCCC(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C13H19NO4S/c1-11-6-8-12(9-7-11)19(17,18)14-10-4-2-3-5-13(15)16/h6-9,14H,2-5,10H2,1H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.30316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.364 g/mol  logS: -2.17985  SlogP: 1.91832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554028  Sterimol/B1: 2.37969  Sterimol/B2: 3.02785  Sterimol/B3: 4.159
  Sterimol/B4: 7.62647  Sterimol/L: 17.4171 
 
 Surface and Volume Properties
  Accessible surface: 542.092  Positive charged surface: 329.378  Negative charged surface: 212.714  Volume: 265.125
  Hydrophobic surface: 359.836  Hydrophilic surface: 182.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00255653
ASINEX-ZINC01670400