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ENAMINE-ZINC05937472

MMsINC code: MMs01646475

Type: Neutral
Formula: C20H23NO5S
SMILES:   S1(=O)(=O)CC(NC(=O)COc2ccc(OCc3ccccc3)cc2)(CC1)C
InChI:   InChI=1/C20H23NO5S/c1-20(11-12-27(23,24)15-20)21-19(22)14-26-18-9-7-17(8-10-18)25-13-16-5-3-2-4-6-16/h2-10H,11-15H2,1H3,(H,21,22)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=107.187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.472 g/mol  logS: -4.2151  SlogP: 2.6042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381903  Sterimol/B1: 2.53484  Sterimol/B2: 2.86429  Sterimol/B3: 5.27609
  Sterimol/B4: 5.73184  Sterimol/L: 21.6566 
 
 Surface and Volume Properties
  Accessible surface: 675.014  Positive charged surface: 387.818  Negative charged surface: 287.196  Volume: 358.375
  Hydrophobic surface: 539.799  Hydrophilic surface: 135.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.