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COMGENEX-ZINC04607555

 MMsINC code: MMs01151918
Type: Neutral
Formula: C21H28N2O4S
SMILES:   s1cc(nc1CN(C(=O)c1ccc(cc1)CC)CCCOCC)C(OCC)=O
InChI:   InChI=1/C21H28N2O4S/c1-4-16-8-10-17(11-9-16)20(24)23(12-7-13-26-5-2)14-19-22-18(15-28-19)21(25)27-6-3/h8-11,15H,4-7,12-14H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.531 g/mol  logS: -4.41699  SlogP: 4.21757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197442  Sterimol/B1: 2.14405  Sterimol/B2: 3.46444  Sterimol/B3: 7.97894
  Sterimol/B4: 10.4268  Sterimol/L: 16.2697 
 
 Surface and Volume Properties
  Accessible surface: 743.688  Positive charged surface: 494.79  Negative charged surface: 248.898  Volume: 399.375
  Hydrophobic surface: 584.551  Hydrophilic surface: 159.137
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.