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ENAMINE-ZINC06789544

 MMsINC code: MMs01698902
Type: Neutral
Formula: C16H18ClN5OS2
SMILES:   Clc1c2c(sc1-c1nnc(SCC(=O)NCCCC)n1N)cccc2
InChI:   InChI=1/C16H18ClN5OS2/c1-2-3-8-19-12(23)9-24-16-21-20-15(22(16)18)14-13(17)10-6-4-5-7-11(10)25-14/h4-7H,2-3,8-9,18H2,1H3,(H,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.939 g/mol  logS: -7.6924  SlogP: 3.5354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00531904  Sterimol/B1: 2.3853  Sterimol/B2: 2.41258  Sterimol/B3: 3.69622
  Sterimol/B4: 5.47687  Sterimol/L: 23.401 
 
 Surface and Volume Properties
  Accessible surface: 658.293  Positive charged surface: 371.506  Negative charged surface: 280.914  Volume: 344.875
  Hydrophobic surface: 466.973  Hydrophilic surface: 191.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.