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ENAMINE-ZINC04501138

 MMsINC code: MMs01543605
Type: Neutral
Formula: C18H21N5OS
SMILES:   S(CC(=O)NC1(CCCCC1)C#N)c1nncn1-c1ccccc1C
InChI:   InChI=1/C18H21N5OS/c1-14-7-3-4-8-15(14)23-13-20-22-17(23)25-11-16(24)21-18(12-19)9-5-2-6-10-18/h3-4,7-8,13H,2,5-6,9-11H2,1H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.466 g/mol  logS: -5.50594  SlogP: 3.0105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697911  Sterimol/B1: 2.41824  Sterimol/B2: 4.51408  Sterimol/B3: 5.48477
  Sterimol/B4: 5.8507  Sterimol/L: 16.7848 
 
 Surface and Volume Properties
  Accessible surface: 615.67  Positive charged surface: 372.476  Negative charged surface: 243.194  Volume: 339.75
  Hydrophobic surface: 469.691  Hydrophilic surface: 145.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.