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ENAMINE-ZINC02644783

 MMsINC code: MMs01271336
Type: Neutral
Formula: C15H10ClF2N3OS
SMILES:   Clc1cc(NC(=S)Nc2ccc(OC(F)F)cc2)c(cc1)C#N
InChI:   InChI=1/C15H10ClF2N3OS/c16-10-2-1-9(8-19)13(7-10)21-15(23)20-11-3-5-12(6-4-11)22-14(17)18/h1-7,14H,(H2,20,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.78 g/mol  logS: -5.68816  SlogP: 5.04188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694427  Sterimol/B1: 2.86994  Sterimol/B2: 2.99791  Sterimol/B3: 5.1453
  Sterimol/B4: 6.85028  Sterimol/L: 15.8504 
 
 Surface and Volume Properties
  Accessible surface: 551.385  Positive charged surface: 235.031  Negative charged surface: 316.354  Volume: 283.25
  Hydrophobic surface: 314.769  Hydrophilic surface: 236.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.