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ENAMINE-ZINC05419061

 MMsINC code: MMs01610845
Type: Neutral
Formula: C18H16FN3O3S2
SMILES:   s1c2cc(ccc2nc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1
InChI:   InChI=1/C18H16FN3O3S2/c19-14-3-1-2-4-17(14)27(24,25)22-9-7-21(8-10-22)18(23)13-5-6-15-16(11-13)26-12-20-15/h1-6,11-12H,7-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.474 g/mol  logS: -4.26185  SlogP: 2.5821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100998  Sterimol/B1: 2.90163  Sterimol/B2: 3.40889  Sterimol/B3: 5.55226
  Sterimol/B4: 6.24594  Sterimol/L: 16.9799 
 
 Surface and Volume Properties
  Accessible surface: 601.179  Positive charged surface: 330.439  Negative charged surface: 270.74  Volume: 338.375
  Hydrophobic surface: 459.387  Hydrophilic surface: 141.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.