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COMGENEX-ZINC06739993

 MMsINC code: MMs01198844
Type: Neutral
Formula: C22H24N2O4S
SMILES:   S1CC(=O)N(C1c1ccc(NC(=O)CCC(OCC)=O)cc1)c1cc(ccc1)C
InChI:   InChI=1/C22H24N2O4S/c1-3-28-21(27)12-11-19(25)23-17-9-7-16(8-10-17)22-24(20(26)14-29-22)18-6-4-5-15(2)13-18/h4-10,13,22H,3,11-12,14H2,1-2H3,(H,23,25)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.85 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.51 g/mol  logS: -5.44556  SlogP: 4.15092  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0633589  Sterimol/B1: 3.71864  Sterimol/B2: 4.77982  Sterimol/B3: 5.49867
  Sterimol/B4: 5.93164  Sterimol/L: 20.4668 
 
 Surface and Volume Properties
  Accessible surface: 710.021  Positive charged surface: 454.942  Negative charged surface: 255.079  Volume: 389.125
  Hydrophobic surface: 525.319  Hydrophilic surface: 184.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.