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ENAMINE-ZINC03277613

 MMsINC code: MMs01346095
Type: Neutral
Formula: C18H8F3N3OS2
SMILES:   s1c2c(nc1C1=C3Sc4c(N3C(=O)N=C1C(F)(F)F)cccc4)cccc2
InChI:   InChI=1/C18H8F3N3OS2/c19-18(20,21)14-13(15-22-9-5-1-3-7-11(9)26-15)16-24(17(25)23-14)10-6-2-4-8-12(10)27-16/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.408 g/mol  logS: -6.69117  SlogP: 6.134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00452505  Sterimol/B1: 2.6365  Sterimol/B2: 2.64063  Sterimol/B3: 4.31449
  Sterimol/B4: 6.5009  Sterimol/L: 16.8303 
 
 Surface and Volume Properties
  Accessible surface: 546.516  Positive charged surface: 231.634  Negative charged surface: 314.881  Volume: 311.875
  Hydrophobic surface: 354.077  Hydrophilic surface: 192.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.