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CHEMBRIDGE-ZINC04842171

 MMsINC code: MMs00799448
Type: Neutral
Formula: C20H20FN3O2S
SMILES:   S(CC(=O)c1ccc(F)cc1)c1nnc(n1CC)C(Oc1ccccc1)C
InChI:   InChI=1/C20H20FN3O2S/c1-3-24-19(14(2)26-17-7-5-4-6-8-17)22-23-20(24)27-13-18(25)15-9-11-16(21)12-10-15/h4-12,14H,3,13H2,1-2H3/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.463 g/mol  logS: -6.19928  SlogP: 4.914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374235  Sterimol/B1: 2.4012  Sterimol/B2: 3.33161  Sterimol/B3: 3.99704
  Sterimol/B4: 8.31691  Sterimol/L: 20.6738 
 
 Surface and Volume Properties
  Accessible surface: 658.06  Positive charged surface: 348.805  Negative charged surface: 309.255  Volume: 359
  Hydrophobic surface: 512.522  Hydrophilic surface: 145.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.