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CHEMBLOCK-ZINC04594391

MMsINC code: MMs00560570

Type: Neutral
Formula: C20H25NO6S
SMILES:   S(=O)(=O)(NC(CC(OCC)=O)c1ccc(OC)cc1)c1cc(ccc1OC)C
InChI:   InChI=1/C20H25NO6S/c1-5-27-20(22)13-17(15-7-9-16(25-3)10-8-15)21-28(23,24)19-12-14(2)6-11-18(19)26-4/h6-12,17,21H,5,13H2,1-4H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=71.1742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.487 g/mol  logS: -4.18274  SlogP: 3.08052  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.194771  Sterimol/B1: 3.84385  Sterimol/B2: 5.48879  Sterimol/B3: 5.73094
  Sterimol/B4: 6.76207  Sterimol/L: 16.4839 
 
 Surface and Volume Properties
  Accessible surface: 652.533  Positive charged surface: 452.384  Negative charged surface: 200.149  Volume: 375.875
  Hydrophobic surface: 532.533  Hydrophilic surface: 120
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.