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CHEMBLOCK-ZINC03618812

MMsINC code: MMs00538082

Type: Neutral
Formula: C22H29NO4S
SMILES:   S(=O)(=O)(NC(CC(OCC)=O)c1ccc(cc1)C)c1c(C)c(cc(C)c1C)C
InChI:   InChI=1/C22H29NO4S/c1-7-27-21(24)13-20(19-10-8-14(2)9-11-19)23-28(25,26)22-17(5)15(3)12-16(4)18(22)6/h8-12,20,23H,7,13H2,1-6H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=85.3449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.543 g/mol  logS: -5.35076  SlogP: 4.297  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.193951  Sterimol/B1: 2.24829  Sterimol/B2: 3.06315  Sterimol/B3: 6.52282
  Sterimol/B4: 10.1748  Sterimol/L: 16.1425 
 
 Surface and Volume Properties
  Accessible surface: 645.859  Positive charged surface: 401.03  Negative charged surface: 244.829  Volume: 391.375
  Hydrophobic surface: 556.051  Hydrophilic surface: 89.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.