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COMGENEX-ZINC06696165

 MMsINC code: MMs01187903
Type: Neutral
Formula: C22H31N3O3S
SMILES:   s1cccc1CC(=O)N(Cc1cc(NC(=O)COC)ccc1N(C)C)CC(C)C
InChI:   InChI=1/C22H31N3O3S/c1-16(2)13-25(22(27)12-19-7-6-10-29-19)14-17-11-18(23-21(26)15-28-5)8-9-20(17)24(3)4/h6-11,16H,12-15H2,1-5H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.574 g/mol  logS: -4.06395  SlogP: 3.89267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138226  Sterimol/B1: 2.36123  Sterimol/B2: 3.43139  Sterimol/B3: 5.51023
  Sterimol/B4: 10.0298  Sterimol/L: 19.261 
 
 Surface and Volume Properties
  Accessible surface: 701.617  Positive charged surface: 498.481  Negative charged surface: 203.136  Volume: 415.875
  Hydrophobic surface: 591.613  Hydrophilic surface: 110.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.