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PUBCHEM-ZINC00961148

 MMsINC code: MMs02744728
Type: Neutral
Formula: C19H31N3O2S
SMILES:   s1cc(nc1CN(C(C)C)C(=O)CCC1CCCC1)C(=O)NC(C)C
InChI:   InChI=1/C19H31N3O2S/c1-13(2)20-19(24)16-12-25-17(21-16)11-22(14(3)4)18(23)10-9-15-7-5-6-8-15/h12-15H,5-11H2,1-4H3,(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.35 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.542 g/mol  logS: -4.41755  SlogP: 4.2551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706  Sterimol/B1: 2.38518  Sterimol/B2: 3.54145  Sterimol/B3: 3.64922
  Sterimol/B4: 10.0318  Sterimol/L: 16.3287 
 
 Surface and Volume Properties
  Accessible surface: 672.827  Positive charged surface: 472.23  Negative charged surface: 200.596  Volume: 372.25
  Hydrophobic surface: 527.221  Hydrophilic surface: 145.606
 
 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.