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COMGENEX-ZINC06765749

 MMsINC code: MMs01201264
Type: Neutral
Formula: C22H26FNO4S
SMILES:   S(Oc1ccc(cc1)CN(C(=O)CC(C)(C)C)C1CC1)(=O)(=O)c1ccc(F)cc1
InChI:   InChI=1/C22H26FNO4S/c1-22(2,3)14-21(25)24(18-8-9-18)15-16-4-10-19(11-5-16)28-29(26,27)20-12-6-17(23)7-13-20/h4-7,10-13,18H,8-9,14-15H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.517 g/mol  logS: -6.1245  SlogP: 4.787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0998228  Sterimol/B1: 2.82711  Sterimol/B2: 3.10545  Sterimol/B3: 5.02623
  Sterimol/B4: 8.38851  Sterimol/L: 15.9932 
 
 Surface and Volume Properties
  Accessible surface: 650.334  Positive charged surface: 369.964  Negative charged surface: 280.37  Volume: 388.5
  Hydrophobic surface: 474.977  Hydrophilic surface: 175.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.