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IFLAB-ZINC02714033

 MMsINC code: MMs02000121
Type: Neutral
Formula: C22H15F2N3O3S2
SMILES:   s1c2c(nc1NC(=O)c1ccc(S(=O)(=O)N3CCc4c3cccc4)cc1)c(F)cc(F)c2
InChI:   InChI=1/C22H15F2N3O3S2/c23-15-11-17(24)20-19(12-15)31-22(25-20)26-21(28)14-5-7-16(8-6-14)32(29,30)27-10-9-13-3-1-2-4-18(13)27/h1-8,11-12H,9-10H2,(H,25,26,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.508 g/mol  logS: -7.15297  SlogP: 4.57817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503982  Sterimol/B1: 2.46667  Sterimol/B2: 3.52889  Sterimol/B3: 5.15721
  Sterimol/B4: 7.84692  Sterimol/L: 19.8819 
 
 Surface and Volume Properties
  Accessible surface: 681.055  Positive charged surface: 326.574  Negative charged surface: 354.481  Volume: 383.25
  Hydrophobic surface: 554.364  Hydrophilic surface: 126.691
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.