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ASINEX-ZINC01355842

 MMsINC code: MMs00244219
Type: Neutral
Formula: C16H20N4OS
SMILES:   S(CC(=O)NC1CC1)c1nnc(n1CCc1ccccc1)C
InChI:   InChI=1/C16H20N4OS/c1-12-18-19-16(22-11-15(21)17-14-7-8-14)20(12)10-9-13-5-3-2-4-6-13/h2-6,14H,7-11H2,1H3,(H,17,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.429 g/mol  logS: -4.04714  SlogP: 2.46629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222419  Sterimol/B1: 2.52618  Sterimol/B2: 2.66224  Sterimol/B3: 3.19916
  Sterimol/B4: 9.56187  Sterimol/L: 17.9373 
 
 Surface and Volume Properties
  Accessible surface: 599.426  Positive charged surface: 359.7  Negative charged surface: 239.726  Volume: 312
  Hydrophobic surface: 437.963  Hydrophilic surface: 161.463
 
 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.