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COMGENEX-ZINC06676248

 MMsINC code: MMs01178627
Type: Neutral
Formula: C19H22N2O3S
SMILES:   s1ccnc1CN(C(=O)c1ccccc1C(OC)=O)C1CCCCC1
InChI:   InChI=1/C19H22N2O3S/c1-24-19(23)16-10-6-5-9-15(16)18(22)21(13-17-20-11-12-25-17)14-7-3-2-4-8-14/h5-6,9-12,14H,2-4,7-8,13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.462 g/mol  logS: -3.74724  SlogP: 4.1712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.330066  Sterimol/B1: 2.17936  Sterimol/B2: 2.40251  Sterimol/B3: 7.71111
  Sterimol/B4: 8.3011  Sterimol/L: 13.5498 
 
 Surface and Volume Properties
  Accessible surface: 568.554  Positive charged surface: 417.276  Negative charged surface: 151.278  Volume: 337.875
  Hydrophobic surface: 526.414  Hydrophilic surface: 42.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.