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ENAMINE-ZINC03259841

 MMsINC code: MMs01336035
Type: Neutral
Formula: C16H11F2N3OS
SMILES:   S(CC(=O)Nc1ccc(F)cc1F)c1ncnc2c1cccc2
InChI:   InChI=1/C16H11F2N3OS/c17-10-5-6-14(12(18)7-10)21-15(22)8-23-16-11-3-1-2-4-13(11)19-9-20-16/h1-7,9H,8H2,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.346 g/mol  logS: -6.05347  SlogP: 3.6388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104817  Sterimol/B1: 2.39523  Sterimol/B2: 2.54812  Sterimol/B3: 2.96226
  Sterimol/B4: 7.09339  Sterimol/L: 18.0076 
 
 Surface and Volume Properties
  Accessible surface: 538.41  Positive charged surface: 285.434  Negative charged surface: 247.44  Volume: 280.375
  Hydrophobic surface: 408.106  Hydrophilic surface: 130.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.