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COMGENEX-ZINC04423769

 MMsINC code: MMs01138966
Type: Neutral
Formula: C19H24N2O4S
SMILES:   s1cc(nc1CN(C(=O)COCc1ccccc1)CCC)C(OCC)=O
InChI:   InChI=1/C19H24N2O4S/c1-3-10-21(11-17-20-16(14-26-17)19(23)25-4-2)18(22)13-24-12-15-8-6-5-7-9-15/h5-9,14H,3-4,10-13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.477 g/mol  logS: -3.42785  SlogP: 3.808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790584  Sterimol/B1: 2.22384  Sterimol/B2: 3.18648  Sterimol/B3: 4.01792
  Sterimol/B4: 13.0015  Sterimol/L: 15.2223 
 
 Surface and Volume Properties
  Accessible surface: 700.943  Positive charged surface: 438.524  Negative charged surface: 262.419  Volume: 363.125
  Hydrophobic surface: 559.618  Hydrophilic surface: 141.325
 
 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.