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CHEMDIV-ZINC04990976

MMsINC code: MMs00976951

Type: Neutral
Formula: C22H27NO4S
SMILES:   S1(=O)(=O)CC(N(C(=O)c2ccccc2OC)Cc2ccc(cc2)C(C)C)CC1
InChI:   InChI=1/C22H27NO4S/c1-16(2)18-10-8-17(9-11-18)14-23(19-12-13-28(25,26)15-19)22(24)20-6-4-5-7-21(20)27-3/h4-11,16,19H,12-15H2,1-3H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=230.357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.527 g/mol  logS: -5.20944  SlogP: 3.9145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164849  Sterimol/B1: 3.86787  Sterimol/B2: 4.85261  Sterimol/B3: 4.92742
  Sterimol/B4: 6.77764  Sterimol/L: 15.3708 
 
 Surface and Volume Properties
  Accessible surface: 616.611  Positive charged surface: 396.817  Negative charged surface: 219.794  Volume: 378.875
  Hydrophobic surface: 481.843  Hydrophilic surface: 134.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.