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ENAMINE-ZINC03412008

 MMsINC code: MMs01426417
Type: Neutral
Formula: C20H20F4N2O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NCc1ccc(F)cc1)c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C20H20F4N2O3S/c21-17-6-4-14(5-7-17)13-25-19(27)15-8-10-26(11-9-15)30(28,29)18-3-1-2-16(12-18)20(22,23)24/h1-7,12,15H,8-11,13H2,(H,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.449 g/mol  logS: -4.8993  SlogP: 4.1395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527163  Sterimol/B1: 2.89065  Sterimol/B2: 4.10455  Sterimol/B3: 5.30071
  Sterimol/B4: 5.88343  Sterimol/L: 18.505 
 
 Surface and Volume Properties
  Accessible surface: 664.017  Positive charged surface: 324.344  Negative charged surface: 339.673  Volume: 366.875
  Hydrophobic surface: 466.214  Hydrophilic surface: 197.803
 
 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.