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ENAMINE-ZINC03244508

 MMsINC code: MMs01326781
Type: Neutral
Formula: C20H30N2O6S
SMILES:   S(=O)(=O)(N(CC)CC)c1cc(C(OCC(=O)N2C(CCCC2C)C)=O)c(O)cc1
InChI:   InChI=1/C20H30N2O6S/c1-5-21(6-2)29(26,27)16-10-11-18(23)17(12-16)20(25)28-13-19(24)22-14(3)8-7-9-15(22)4/h10-12,14-15,23H,5-9,13H2,1-4H3/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.534 g/mol  logS: -3.44779  SlogP: 2.369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561677  Sterimol/B1: 2.4051  Sterimol/B2: 3.55798  Sterimol/B3: 5.554
  Sterimol/B4: 7.94371  Sterimol/L: 18.7432 
 
 Surface and Volume Properties
  Accessible surface: 689.299  Positive charged surface: 458.987  Negative charged surface: 230.312  Volume: 397.5
  Hydrophobic surface: 467.905  Hydrophilic surface: 221.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.