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COMGENEX-ZINC04734629

 MMsINC code: MMs01156307
Type: Neutral
Formula: C18H22FN3O4S
SMILES:   s1cc(nc1CN(CCCOCC)C(=O)Nc1cc(F)ccc1)C(OC)=O
InChI:   InChI=1/C18H22FN3O4S/c1-3-26-9-5-8-22(11-16-21-15(12-27-16)17(23)25-2)18(24)20-14-7-4-6-13(19)10-14/h4,6-7,10,12H,3,5,8-9,11H2,1-2H3,(H,20,24)

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Potential Energy
Epot(MMFF94)=56.6841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.455 g/mol  logS: -3.2928  SlogP: 3.7959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385419  Sterimol/B1: 3.27953  Sterimol/B2: 3.3806  Sterimol/B3: 4.75409
  Sterimol/B4: 9.19706  Sterimol/L: 18.8764 
 
 Surface and Volume Properties
  Accessible surface: 696.504  Positive charged surface: 449.911  Negative charged surface: 246.594  Volume: 358.5
  Hydrophobic surface: 583.695  Hydrophilic surface: 112.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.