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PUBCHEM-ZINC05212331

 MMsINC code: MMs03224563
Type: Neutral
Formula: C13H19N3O2S
SMILES:   S(CC(OC)=O)c1nc(cc(n1)N1CCCCC1)C
InChI:   InChI=1/C13H19N3O2S/c1-10-8-11(16-6-4-3-5-7-16)15-13(14-10)19-9-12(17)18-2/h8H,3-7,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.7768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.38 g/mol  logS: -3.62526  SlogP: 2.04042  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.029605  Sterimol/B1: 2.04956  Sterimol/B2: 2.93946  Sterimol/B3: 3.29226
  Sterimol/B4: 8.14319  Sterimol/L: 17.2298 
 
 Surface and Volume Properties
  Accessible surface: 540.953  Positive charged surface: 405.517  Negative charged surface: 135.436  Volume: 269.75
  Hydrophobic surface: 427.075  Hydrophilic surface: 113.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.