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PUBCHEM-ZINC04587243

 MMsINC code: MMs03137977
Type: Neutral
Formula: C16H27N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)CCCCC)CCCCC
InChI:   InChI=1/C16H27N3O2S/c1-3-5-7-9-15(21)19(11-8-6-4-2)13-14(20)18-16-17-10-12-22-16/h10,12H,3-9,11,13H2,1-2H3,(H,17,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.477 g/mol  logS: -4.43913  SlogP: 3.6807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074622  Sterimol/B1: 2.39957  Sterimol/B2: 3.2836  Sterimol/B3: 4.28013
  Sterimol/B4: 11.5427  Sterimol/L: 17.5637 
 
 Surface and Volume Properties
  Accessible surface: 641.535  Positive charged surface: 461.585  Negative charged surface: 179.951  Volume: 329
  Hydrophobic surface: 498.562  Hydrophilic surface: 142.973
 
 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.