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COMGENEX-ZINC00746040

 MMsINC code: MMs01127031
Type: Neutral
Formula: C24H29FN2O2S
SMILES:   S1CC(N(C(=O)CCC)C1c1cc(F)ccc1)C(=O)NC(CCc1ccccc1)C
InChI:   InChI=1/C24H29FN2O2S/c1-3-8-22(28)27-21(16-30-24(27)19-11-7-12-20(25)15-19)23(29)26-17(2)13-14-18-9-5-4-6-10-18/h4-7,9-12,15,17,21,24H,3,8,13-14,16H2,1-2H3,(H,26,29)/t17-,21-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.572 g/mol  logS: -5.99672  SlogP: 4.80137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652949  Sterimol/B1: 2.45827  Sterimol/B2: 4.28187  Sterimol/B3: 4.64431
  Sterimol/B4: 8.02823  Sterimol/L: 19.3479 
 
 Surface and Volume Properties
  Accessible surface: 726.302  Positive charged surface: 436.94  Negative charged surface: 289.362  Volume: 420.5
  Hydrophobic surface: 611.389  Hydrophilic surface: 114.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.