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ENAMINE-ZINC06553286

 MMsINC code: MMs01672970
Type: Neutral
Formula: C20H27FN4O3S
SMILES:   S(=O)(=O)(N(CC)CC)c1cc(C(=O)Nc2n(ncc2)C2CCCCC2)c(F)cc1
InChI:   InChI=1/C20H27FN4O3S/c1-3-24(4-2)29(27,28)16-10-11-18(21)17(14-16)20(26)23-19-12-13-22-25(19)15-8-6-5-7-9-15/h10-15H,3-9H2,1-2H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.525 g/mol  logS: -4.33028  SlogP: 3.9057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901562  Sterimol/B1: 2.16208  Sterimol/B2: 4.32853  Sterimol/B3: 5.82305
  Sterimol/B4: 7.59567  Sterimol/L: 15.6141 
 
 Surface and Volume Properties
  Accessible surface: 655.625  Positive charged surface: 423.283  Negative charged surface: 232.342  Volume: 386.75
  Hydrophobic surface: 530.472  Hydrophilic surface: 125.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.