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IFLAB-ZINC04326635

MMsINC code: MMs02041679

Type: Neutral
Formula: C17H11F2N5OS2
SMILES:   s1cccc1-c1n2N=C(SCC(=O)Nc3ccc(F)cc3F)C=Cc2nn1
InChI:   InChI=1/C17H11F2N5OS2/c18-10-3-4-12(11(19)8-10)20-15(25)9-27-16-6-5-14-21-22-17(24(14)23-16)13-2-1-7-26-13/h1-8H,9H2,(H,20,25)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=85.3924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.437 g/mol  logS: -6.81791  SlogP: 3.8451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118999  Sterimol/B1: 2.4272  Sterimol/B2: 2.65181  Sterimol/B3: 2.82606
  Sterimol/B4: 9.77514  Sterimol/L: 17.3332 
 
 Surface and Volume Properties
  Accessible surface: 608.327  Positive charged surface: 273.396  Negative charged surface: 334.932  Volume: 327
  Hydrophobic surface: 476.812  Hydrophilic surface: 131.515
 
 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.