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ENAMINE-ZINC04241377

 MMsINC code: MMs01536627
Type: Neutral
Formula: C16H19N3OS
SMILES:   S(CC(=O)NC1CCCC1)c1nc(nc2c1cccc2)C
InChI:   InChI=1/C16H19N3OS/c1-11-17-14-9-5-4-8-13(14)16(18-11)21-10-15(20)19-12-6-2-3-7-12/h4-5,8-9,12H,2-3,6-7,10H2,1H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.7137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.414 g/mol  logS: -4.58786  SlogP: 3.08912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316871  Sterimol/B1: 1.97608  Sterimol/B2: 3.37887  Sterimol/B3: 3.63595
  Sterimol/B4: 8.483  Sterimol/L: 17.3801 
 
 Surface and Volume Properties
  Accessible surface: 565.126  Positive charged surface: 367.276  Negative charged surface: 192.54  Volume: 291.875
  Hydrophobic surface: 461.763  Hydrophilic surface: 103.363
 
 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.