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COMGENEX-ZINC04803974

 MMsINC code: MMs01163048
Type: Neutral
Formula: C19H24N2O4S
SMILES:   s1cc(nc1CN(C(=O)c1ccc(cc1)CC)CCCOC)C(OC)=O
InChI:   InChI=1/C19H24N2O4S/c1-4-14-6-8-15(9-7-14)18(22)21(10-5-11-24-2)12-17-20-16(13-26-17)19(23)25-3/h6-9,13H,4-5,10-12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.477 g/mol  logS: -3.76257  SlogP: 3.43737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197665  Sterimol/B1: 2.41284  Sterimol/B2: 3.44173  Sterimol/B3: 7.32966
  Sterimol/B4: 9.34521  Sterimol/L: 16.222 
 
 Surface and Volume Properties
  Accessible surface: 668.983  Positive charged surface: 462.301  Negative charged surface: 206.682  Volume: 361.875
  Hydrophobic surface: 551.426  Hydrophilic surface: 117.557
 
 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.