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COMGENEX-ZINC04735367

 MMsINC code: MMs01156584
Type: Neutral
Formula: C22H25NO4S
SMILES:   S1CC(N(C(=O)c2ccc(OC)cc2)C1c1ccc(cc1)C(C)(C)C)C(O)=O
InChI:   InChI=1/C22H25NO4S/c1-22(2,3)16-9-5-15(6-10-16)20-23(18(13-28-20)21(25)26)19(24)14-7-11-17(27-4)12-8-14/h5-12,18,20H,13H2,1-4H3,(H,25,26)/t18-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=247.585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.511 g/mol  logS: -6.28017  SlogP: 4.4292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184206  Sterimol/B1: 2.38386  Sterimol/B2: 3.91225  Sterimol/B3: 4.49148
  Sterimol/B4: 8.73692  Sterimol/L: 14.6961 
 
 Surface and Volume Properties
  Accessible surface: 594.372  Positive charged surface: 378.664  Negative charged surface: 215.708  Volume: 375.375
  Hydrophobic surface: 401.637  Hydrophilic surface: 192.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.