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COMGENEX-ZINC04761243

 MMsINC code: MMs01158441
Type: Neutral
Formula: C22H28FNO4S
SMILES:   S(Oc1ccc(cc1)CN(C(C)C)C(=O)CC(C)(C)C)(=O)(=O)c1ccc(F)cc1
InChI:   InChI=1/C22H28FNO4S/c1-16(2)24(21(25)14-22(3,4)5)15-17-6-10-19(11-7-17)28-29(26,27)20-12-8-18(23)9-13-20/h6-13,16H,14-15H2,1-5H3

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Potential Energy
Epot(MMFF94)=116.532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.533 g/mol  logS: -6.22654  SlogP: 5.033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675457  Sterimol/B1: 2.27347  Sterimol/B2: 3.55564  Sterimol/B3: 5.13915
  Sterimol/B4: 7.63616  Sterimol/L: 17.8466 
 
 Surface and Volume Properties
  Accessible surface: 656.761  Positive charged surface: 379.491  Negative charged surface: 277.271  Volume: 395.25
  Hydrophobic surface: 486.926  Hydrophilic surface: 169.835
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.