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COMGENEX-ZINC04955272

 MMsINC code: MMs01171816
Type: Neutral
Formula: C15H25N3O4S
SMILES:   s1cc(nc1CN(C(=O)C)CCCOC)C(=O)NCCCOC
InChI:   InChI=1/C15H25N3O4S/c1-12(19)18(7-5-9-22-3)10-14-17-13(11-23-14)15(20)16-6-4-8-21-2/h11H,4-10H2,1-3H3,(H,16,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.1147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.448 g/mol  logS: -1.1217  SlogP: 1.5608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465805  Sterimol/B1: 2.09765  Sterimol/B2: 5.0418  Sterimol/B3: 5.35964
  Sterimol/B4: 8.3593  Sterimol/L: 16.5982 
 
 Surface and Volume Properties
  Accessible surface: 660.923  Positive charged surface: 500.262  Negative charged surface: 160.661  Volume: 333.125
  Hydrophobic surface: 550.759  Hydrophilic surface: 110.164
 
 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.