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PUBCHEM-ZINC04454934

 MMsINC code: MMs03121620
Type: Neutral
Formula: C16H27N3O2S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)CCCC)CCC(C)C)C
InChI:   InChI=1/C16H27N3O2S/c1-5-6-7-15(21)19(9-8-12(2)3)11-14(20)18-16-17-10-13(4)22-16/h10,12H,5-9,11H2,1-4H3,(H,17,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.477 g/mol  logS: -4.2373  SlogP: 3.45492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779322  Sterimol/B1: 2.17524  Sterimol/B2: 3.68568  Sterimol/B3: 4.03142
  Sterimol/B4: 10.7693  Sterimol/L: 16.7684 
 
 Surface and Volume Properties
  Accessible surface: 632.443  Positive charged surface: 443.151  Negative charged surface: 189.292  Volume: 330.5
  Hydrophobic surface: 481.729  Hydrophilic surface: 150.714
 
 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.