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COMGENEX-ZINC06834149

 MMsINC code: MMs01213329
Type: Neutral
Formula: C20H26N2O4S
SMILES:   s1cc(nc1CN(C(=O)COCc1ccccc1)CCCCC)C(OC)=O
InChI:   InChI=1/C20H26N2O4S/c1-3-4-8-11-22(12-18-21-17(15-27-18)20(24)25-2)19(23)14-26-13-16-9-6-5-7-10-16/h5-7,9-10,15H,3-4,8,11-14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.504 g/mol  logS: -4.13108  SlogP: 4.1981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701577  Sterimol/B1: 2.8843  Sterimol/B2: 4.31374  Sterimol/B3: 6.33155
  Sterimol/B4: 8.9592  Sterimol/L: 16.2237 
 
 Surface and Volume Properties
  Accessible surface: 727.483  Positive charged surface: 479.899  Negative charged surface: 247.584  Volume: 379.875
  Hydrophobic surface: 605.476  Hydrophilic surface: 122.007
 
 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.