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PUBCHEM-ZINC03106803

 MMsINC code: MMs02994931
Type: Neutral
Formula: C19H25NO3S
SMILES:   S(=O)(=O)(Nc1cc(C(C)C)c(O)cc1C)c1ccc(cc1)C(C)C
InChI:   InChI=1/C19H25NO3S/c1-12(2)15-6-8-16(9-7-15)24(22,23)20-18-11-17(13(3)4)19(21)10-14(18)5/h6-13,20-21H,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.479 g/mol  logS: -5.54051  SlogP: 4.74822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24604  Sterimol/B1: 2.10519  Sterimol/B2: 3.07984  Sterimol/B3: 6.32452
  Sterimol/B4: 8.68988  Sterimol/L: 13.9185 
 
 Surface and Volume Properties
  Accessible surface: 585.539  Positive charged surface: 356.536  Negative charged surface: 229.003  Volume: 340
  Hydrophobic surface: 396.673  Hydrophilic surface: 188.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.