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COMGENEX-ZINC04376617

 MMsINC code: MMs01134211
Type: Neutral
Formula: C19H24FN3O3S
SMILES:   s1cc(nc1CN(CCCCC)C(=O)Nc1ccccc1F)C(OCC)=O
InChI:   InChI=1/C19H24FN3O3S/c1-3-5-8-11-23(19(25)22-15-10-7-6-9-14(15)20)12-17-21-16(13-27-17)18(24)26-4-2/h6-7,9-10,13H,3-5,8,11-12H2,1-2H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=54.3827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.483 g/mol  logS: -4.50781  SlogP: 4.9496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410737  Sterimol/B1: 2.79435  Sterimol/B2: 3.94995  Sterimol/B3: 4.47711
  Sterimol/B4: 9.47717  Sterimol/L: 18.6754 
 
 Surface and Volume Properties
  Accessible surface: 692.451  Positive charged surface: 435.278  Negative charged surface: 257.173  Volume: 370.25
  Hydrophobic surface: 568.47  Hydrophilic surface: 123.981
 
 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.