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COMGENEX-ZINC04909857

 MMsINC code: MMs01167213
Type: Neutral
Formula: C19H23F2N3O3S
SMILES:   s1cc(nc1CN(CCCCC)C(=O)Nc1cc(F)c(F)cc1)C(OCC)=O
InChI:   InChI=1/C19H23F2N3O3S/c1-3-5-6-9-24(11-17-23-16(12-28-17)18(25)27-4-2)19(26)22-13-7-8-14(20)15(21)10-13/h7-8,10,12H,3-6,9,11H2,1-2H3,(H,22,26)

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Potential Energy
Epot(MMFF94)=50.3117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.473 g/mol  logS: -4.80279  SlogP: 5.0887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410029  Sterimol/B1: 2.78956  Sterimol/B2: 3.95137  Sterimol/B3: 4.4755
  Sterimol/B4: 9.75052  Sterimol/L: 18.6753 
 
 Surface and Volume Properties
  Accessible surface: 700.653  Positive charged surface: 423.278  Negative charged surface: 277.375  Volume: 371.875
  Hydrophobic surface: 577.232  Hydrophilic surface: 123.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.