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CHEMDIV-ZINC06806367

 MMsINC code: MMs01033702
Type: Neutral
Formula: C15H11F2N3OS
SMILES:   s1c(C(=O)Nc2ccc(F)cc2F)c(nc1-n1cccc1)C
InChI:   InChI=1/C15H11F2N3OS/c1-9-13(22-15(18-9)20-6-2-3-7-20)14(21)19-12-5-4-10(16)8-11(12)17/h2-8H,1H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.335 g/mol  logS: -4.0436  SlogP: 3.77272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0123753  Sterimol/B1: 2.19308  Sterimol/B2: 2.54668  Sterimol/B3: 3.04473
  Sterimol/B4: 7.25402  Sterimol/L: 17.6073 
 
 Surface and Volume Properties
  Accessible surface: 529.062  Positive charged surface: 253.09  Negative charged surface: 275.972  Volume: 269.25
  Hydrophobic surface: 444.043  Hydrophilic surface: 85.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.