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COMGENEX-ZINC04462065

 MMsINC code: MMs01141010
Type: Neutral
Formula: C22H28FNO4S
SMILES:   S(Oc1ccc(cc1)CN(C(C)C)C(=O)CCCCC)(=O)(=O)c1ccc(F)cc1
InChI:   InChI=1/C22H28FNO4S/c1-4-5-6-7-22(25)24(17(2)3)16-18-8-12-20(13-9-18)28-29(26,27)21-14-10-19(23)11-15-21/h8-15,17H,4-7,16H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.9982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.533 g/mol  logS: -6.22654  SlogP: 5.1771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052435  Sterimol/B1: 2.81708  Sterimol/B2: 4.06401  Sterimol/B3: 4.83172
  Sterimol/B4: 7.59035  Sterimol/L: 19.9418 
 
 Surface and Volume Properties
  Accessible surface: 691.364  Positive charged surface: 413.374  Negative charged surface: 277.99  Volume: 398
  Hydrophobic surface: 538.391  Hydrophilic surface: 152.973
 
 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.