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ENAMINE-ZINC00948825

 MMsINC code: MMs01236537
Type: Neutral
Formula: C18H14F3N3OS2
SMILES:   s1c2CCCc2c2c1ncnc2SCC(=O)Nc1ccccc1C(F)(F)F
InChI:   InChI=1/C18H14F3N3OS2/c19-18(20,21)11-5-1-2-6-12(11)24-14(25)8-26-16-15-10-4-3-7-13(10)27-17(15)23-9-22-16/h1-2,5-6,9H,3-4,7-8H2,(H,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.456 g/mol  logS: -7.5119  SlogP: 5.24104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216612  Sterimol/B1: 2.54137  Sterimol/B2: 2.92452  Sterimol/B3: 3.63311
  Sterimol/B4: 8.0873  Sterimol/L: 17.3565 
 
 Surface and Volume Properties
  Accessible surface: 612.266  Positive charged surface: 322.641  Negative charged surface: 283.928  Volume: 334.375
  Hydrophobic surface: 400.577  Hydrophilic surface: 211.689
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.