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COMGENEX-ZINC06740429

 MMsINC code: MMs01199266
Type: Neutral
Formula: C18H24FN3OS2
SMILES:   s1c(nnc1SCc1cc(F)ccc1)NC(=O)CC(CC(C)(C)C)C
InChI:   InChI=1/C18H24FN3OS2/c1-12(10-18(2,3)4)8-15(23)20-16-21-22-17(25-16)24-11-13-6-5-7-14(19)9-13/h5-7,9,12H,8,10-11H2,1-4H3,(H,20,21,23)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=88.9361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.54 g/mol  logS: -8.51165  SlogP: 5.6368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380531  Sterimol/B1: 2.1626  Sterimol/B2: 3.75016  Sterimol/B3: 5.01743
  Sterimol/B4: 5.44901  Sterimol/L: 21.9612 
 
 Surface and Volume Properties
  Accessible surface: 666.225  Positive charged surface: 370.42  Negative charged surface: 295.805  Volume: 358.375
  Hydrophobic surface: 470.009  Hydrophilic surface: 196.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.