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ENAMINE-ZINC05429074

 MMsINC code: MMs01612028
Type: Neutral
Formula: C20H20FN3O4S
SMILES:   S(CC(=O)c1cc(F)c(OC)cc1)c1nnc(n1C)COc1ccc(OC)cc1
InChI:   InChI=1/C20H20FN3O4S/c1-24-19(11-28-15-7-5-14(26-2)6-8-15)22-23-20(24)29-12-17(25)13-4-9-18(27-3)16(21)10-13/h4-10H,11-12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.461 g/mol  logS: -5.64562  SlogP: 4.151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202808  Sterimol/B1: 2.07625  Sterimol/B2: 3.04155  Sterimol/B3: 4.1564
  Sterimol/B4: 6.96096  Sterimol/L: 25.1546 
 
 Surface and Volume Properties
  Accessible surface: 697.655  Positive charged surface: 448.785  Negative charged surface: 248.87  Volume: 374.625
  Hydrophobic surface: 559.884  Hydrophilic surface: 137.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.