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IFLAB-ZINC04341557

 MMsINC code: MMs02045126
Type: Neutral
Formula: C20H15F2N5OS
SMILES:   S(CC(=O)NCc1ccc(F)cc1)c1ncnc2n(ncc12)-c1ccc(F)cc1
InChI:   InChI=1/C20H15F2N5OS/c21-14-3-1-13(2-4-14)9-23-18(28)11-29-20-17-10-26-27(19(17)24-12-25-20)16-7-5-15(22)6-8-16/h1-8,10,12H,9,11H2,(H,23,28)

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Potential Energy
Epot(MMFF94)=84.3814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.436 g/mol  logS: -6.91592  SlogP: 3.7686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214727  Sterimol/B1: 2.47017  Sterimol/B2: 3.89583  Sterimol/B3: 4.88944
  Sterimol/B4: 4.99589  Sterimol/L: 22.3869 
 
 Surface and Volume Properties
  Accessible surface: 669.862  Positive charged surface: 381.48  Negative charged surface: 283.097  Volume: 355.5
  Hydrophobic surface: 525.062  Hydrophilic surface: 144.8
 
 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.