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CHEMBRIDGE-ZINC05013309

 MMsINC code: MMs00826291
Type: Neutral
Formula: C16H20N4O3S
SMILES:   s1c(nnc1NC(OCCCC)=O)CC(=O)NCc1ccccc1
InChI:   InChI=1/C16H20N4O3S/c1-2-3-9-23-16(22)18-15-20-19-14(24-15)10-13(21)17-11-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3,(H,17,21)(H,18,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.9886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.427 g/mol  logS: -4.45352  SlogP: 3.01197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195428  Sterimol/B1: 2.6078  Sterimol/B2: 3.55876  Sterimol/B3: 4.29395
  Sterimol/B4: 4.43333  Sterimol/L: 24.0282 
 
 Surface and Volume Properties
  Accessible surface: 652.148  Positive charged surface: 409.825  Negative charged surface: 242.323  Volume: 324.75
  Hydrophobic surface: 469.616  Hydrophilic surface: 182.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.