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PUBCHEM-ZINC06484117

 MMsINC code: MMs03760359
Type: Neutral
Formula: C17H21N3O2S
SMILES:   SC1=N\C(=C\c2ccc(OC)cc2)\C(=O)N1CN1CCCCC1
InChI:   InChI=1/C17H21N3O2S/c1-22-14-7-5-13(6-8-14)11-15-16(21)20(17(23)18-15)12-19-9-3-2-4-10-19/h5-8,11H,2-4,9-10,12H2,1H3,(H,18,23)/b15-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.44 g/mol  logS: -4.07965  SlogP: 2.6075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893907  Sterimol/B1: 2.49188  Sterimol/B2: 3.1502  Sterimol/B3: 4.43668
  Sterimol/B4: 8.21464  Sterimol/L: 15.5977 
 
 Surface and Volume Properties
  Accessible surface: 586.198  Positive charged surface: 412.22  Negative charged surface: 173.978  Volume: 317.625
  Hydrophobic surface: 483.147  Hydrophilic surface: 103.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.