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PUBCHEM-ZINC06204211

 MMsINC code: MMs03611819
Type: Neutral
Formula: C13H19N3OS
SMILES:   s1cc(nc1C(N)CCCC)C(=O)N1CC=CC1
InChI:   InChI=1/C13H19N3OS/c1-2-3-6-10(14)12-15-11(9-18-12)13(17)16-7-4-5-8-16/h4-5,9-10H,2-3,6-8,14H2,1H3/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.381 g/mol  logS: -2.15839  SlogP: 2.4406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615602  Sterimol/B1: 2.75826  Sterimol/B2: 3.24564  Sterimol/B3: 4.26145
  Sterimol/B4: 6.78371  Sterimol/L: 15.0276 
 
 Surface and Volume Properties
  Accessible surface: 512.57  Positive charged surface: 337.292  Negative charged surface: 175.279  Volume: 263
  Hydrophobic surface: 349.095  Hydrophilic surface: 163.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.