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COMGENEX-ZINC04526575

 MMsINC code: MMs01144841
Type: Neutral
Formula: C18H22FN3O2S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)c1ccccc1F)CCCCC)C
InChI:   InChI=1/C18H22FN3O2S/c1-3-4-7-10-22(17(24)14-8-5-6-9-15(14)19)12-16(23)21-18-20-11-13(2)25-18/h5-6,8-9,11H,3-4,7,10,12H2,1-2H3,(H,20,21,23)

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Potential Energy
Epot(MMFF94)=74.0731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.457 g/mol  logS: -5.06061  SlogP: 3.86172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814418  Sterimol/B1: 3.33573  Sterimol/B2: 3.77466  Sterimol/B3: 4.16745
  Sterimol/B4: 8.66354  Sterimol/L: 18.0148 
 
 Surface and Volume Properties
  Accessible surface: 649.63  Positive charged surface: 408.404  Negative charged surface: 241.226  Volume: 340.5
  Hydrophobic surface: 545.738  Hydrophilic surface: 103.892
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.