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ASINEX-ZINC01843677

 MMsINC code: MMs00259122
Type: Neutral
Formula: C17H20N2S
SMILES:   s1c(cnc1NCC=C)C1(CCCC1)c1ccccc1
InChI:   InChI=1/C17H20N2S/c1-2-12-18-16-19-13-15(20-16)17(10-6-7-11-17)14-8-4-3-5-9-14/h2-5,8-9,13H,1,6-7,10-12H2,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.427 g/mol  logS: -4.43673  SlogP: 4.6011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637631  Sterimol/B1: 3.13351  Sterimol/B2: 3.72076  Sterimol/B3: 5.05504
  Sterimol/B4: 5.69247  Sterimol/L: 16.1024 
 
 Surface and Volume Properties
  Accessible surface: 533.791  Positive charged surface: 335.707  Negative charged surface: 198.084  Volume: 289.125
  Hydrophobic surface: 435.877  Hydrophilic surface: 97.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.