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COMGENEX-ZINC00963762

 MMsINC code: MMs01128567
Type: Neutral
Formula: C19H24FN3O3S
SMILES:   s1cc(nc1CN(CCC(C)C)C(=O)Nc1ccccc1F)C(OCC)=O
InChI:   InChI=1/C19H24FN3O3S/c1-4-26-18(24)16-12-27-17(21-16)11-23(10-9-13(2)3)19(25)22-15-8-6-5-7-14(15)20/h5-8,12-13H,4,9-11H2,1-3H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=61.6928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.483 g/mol  logS: -4.50781  SlogP: 4.8055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866194  Sterimol/B1: 3.26301  Sterimol/B2: 4.24427  Sterimol/B3: 6.59529
  Sterimol/B4: 7.32351  Sterimol/L: 17.2405 
 
 Surface and Volume Properties
  Accessible surface: 686.148  Positive charged surface: 419.868  Negative charged surface: 266.28  Volume: 366.625
  Hydrophobic surface: 548.488  Hydrophilic surface: 137.66
 
 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.