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COMGENEX-ZINC04493880

 MMsINC code: MMs01142208
Type: Neutral
Formula: C17H29N3O4S
SMILES:   s1cc(nc1CN(C(=O)C(C)C)CCCOC)C(=O)NCCCOC
InChI:   InChI=1/C17H29N3O4S/c1-13(2)17(22)20(8-6-10-24-4)11-15-19-14(12-25-15)16(21)18-7-5-9-23-3/h12-13H,5-11H2,1-4H3,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.502 g/mol  logS: -1.52524  SlogP: 2.1969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469027  Sterimol/B1: 2.34511  Sterimol/B2: 4.71362  Sterimol/B3: 5.11998
  Sterimol/B4: 9.39029  Sterimol/L: 18.1757 
 
 Surface and Volume Properties
  Accessible surface: 698.369  Positive charged surface: 532.362  Negative charged surface: 166.006  Volume: 366
  Hydrophobic surface: 568.12  Hydrophilic surface: 130.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.