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PUBCHEM-ZINC04753242

 MMsINC code: MMs03166308
Type: Neutral
Formula: C16H25N3O2S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)CCC)C1CCCCC1)C
InChI:   InChI=1/C16H25N3O2S/c1-3-7-15(21)19(13-8-5-4-6-9-13)10-14(20)18-16-17-12(2)11-22-16/h11,13H,3-10H2,1-2H3,(H,17,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.1842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.461 g/mol  logS: -3.6338  SlogP: 3.35142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102382  Sterimol/B1: 2.25924  Sterimol/B2: 3.27274  Sterimol/B3: 4.18716
  Sterimol/B4: 10.016  Sterimol/L: 15.8483 
 
 Surface and Volume Properties
  Accessible surface: 599.56  Positive charged surface: 420.002  Negative charged surface: 179.558  Volume: 319.375
  Hydrophobic surface: 502.554  Hydrophilic surface: 97.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.