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COMGENEX-ZINC04752437

 MMsINC code: MMs01157187
Type: Neutral
Formula: C22H28FN3O2S
SMILES:   s1c(ccc1C)CN(Cc1ccc(F)cc1)C(=O)CN(CC1CC1)C(=O)NCC
InChI:   InChI=1/C22H28FN3O2S/c1-3-24-22(28)26(13-17-5-6-17)15-21(27)25(14-20-11-4-16(2)29-20)12-18-7-9-19(23)10-8-18/h4,7-11,17H,3,5-6,12-15H2,1-2H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.549 g/mol  logS: -4.47168  SlogP: 4.69872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194761  Sterimol/B1: 2.08577  Sterimol/B2: 7.47861  Sterimol/B3: 7.52687
  Sterimol/B4: 7.62188  Sterimol/L: 15.3213 
 
 Surface and Volume Properties
  Accessible surface: 714.261  Positive charged surface: 445.695  Negative charged surface: 268.567  Volume: 406.375
  Hydrophobic surface: 596.601  Hydrophilic surface: 117.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.