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ASINEX-ZINC01355745

 MMsINC code: MMs00244168
Type: Neutral
Formula: C18H24N4OS
SMILES:   S(CC(=O)NC1CCCC1)c1nnc(n1CCc1ccccc1)C
InChI:   InChI=1/C18H24N4OS/c1-14-20-21-18(22(14)12-11-15-7-3-2-4-8-15)24-13-17(23)19-16-9-5-6-10-16/h2-4,7-8,16H,5-6,9-13H2,1H3,(H,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.483 g/mol  logS: -4.45068  SlogP: 3.24649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271729  Sterimol/B1: 2.50865  Sterimol/B2: 3.00981  Sterimol/B3: 3.76588
  Sterimol/B4: 9.59629  Sterimol/L: 19.2134 
 
 Surface and Volume Properties
  Accessible surface: 640.462  Positive charged surface: 410.122  Negative charged surface: 230.34  Volume: 340.125
  Hydrophobic surface: 529.208  Hydrophilic surface: 111.254
 
 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.