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ASINEX-ZINC00466700

 MMsINC code: MMs00136022
Type: Neutral
Formula: C13H18N2O4S
SMILES:   S(=O)(=O)(N(CC(=O)N1CCOCC1)C)c1ccccc1
InChI:   InChI=1/C13H18N2O4S/c1-14(11-13(16)15-7-9-19-10-8-15)20(17,18)12-5-3-2-4-6-12/h2-6H,7-11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.363 g/mol  logS: -1.6565  SlogP: 0.1659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784481  Sterimol/B1: 2.22383  Sterimol/B2: 2.71041  Sterimol/B3: 4.66087
  Sterimol/B4: 7.33981  Sterimol/L: 14.9478 
 
 Surface and Volume Properties
  Accessible surface: 512.487  Positive charged surface: 351.047  Negative charged surface: 161.44  Volume: 269.125
  Hydrophobic surface: 424.348  Hydrophilic surface: 88.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.