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COMGENEX-ZINC00961727

 MMsINC code: MMs01128120
Type: Neutral
Formula: C17H16F3N3O3S
SMILES:   s1cc(nc1CN(C(=O)Nc1ccc(cc1)C(F)(F)F)C1CC1)C(OC)=O
InChI:   InChI=1/C17H16F3N3O3S/c1-26-15(24)13-9-27-14(22-13)8-23(12-6-7-12)16(25)21-11-4-2-10(3-5-11)17(18,19)20/h2-5,9,12H,6-8H2,1H3,(H,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.393 g/mol  logS: -3.93513  SlogP: 4.7229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0916816  Sterimol/B1: 1.969  Sterimol/B2: 3.55843  Sterimol/B3: 3.57756
  Sterimol/B4: 11.8369  Sterimol/L: 15.2161 
 
 Surface and Volume Properties
  Accessible surface: 629.52  Positive charged surface: 336.475  Negative charged surface: 293.046  Volume: 332.75
  Hydrophobic surface: 409.048  Hydrophilic surface: 220.472
 
 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.