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ENAMINE-ZINC03995388

 MMsINC code: MMs01530357
Type: Neutral
Formula: C22H24O4S
SMILES:   S(=O)(=O)(c1cc(C23CC4CC(C2)CC(C3)C4)c(O)cc1)c1ccc(O)cc1
InChI:   InChI=1/C22H24O4S/c23-17-1-3-18(4-2-17)27(25,26)19-5-6-21(24)20(10-19)22-11-14-7-15(12-22)9-16(8-14)13-22/h1-6,10,14-16,23-24H,7-9,11-13H2/t14-,15+,16-,22-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.496 g/mol  logS: -7.11686  SlogP: 4.3984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11578  Sterimol/B1: 2.55159  Sterimol/B2: 3.8715  Sterimol/B3: 4.72615
  Sterimol/B4: 7.63859  Sterimol/L: 15.4829 
 
 Surface and Volume Properties
  Accessible surface: 588.986  Positive charged surface: 364.086  Negative charged surface: 224.9  Volume: 347.75
  Hydrophobic surface: 450.533  Hydrophilic surface: 138.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.