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MAYBRIDGE-ZINC01037315

 MMsINC code: MMs02152137
Type: Neutral
Formula: C15H8F3N3S2
SMILES:   s1cccc1C1=Nc2n(nc(c2)-c2sccc2)C(=C1)C(F)(F)F
InChI:   InChI=1/C15H8F3N3S2/c16-15(17,18)13-7-9(11-3-1-5-22-11)19-14-8-10(20-21(13)14)12-4-2-6-23-12/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.376 g/mol  logS: -5.87733  SlogP: 5.6306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00527464  Sterimol/B1: 2.63777  Sterimol/B2: 2.63837  Sterimol/B3: 2.71332
  Sterimol/B4: 7.32072  Sterimol/L: 17.0614 
 
 Surface and Volume Properties
  Accessible surface: 534.472  Positive charged surface: 173.472  Negative charged surface: 361  Volume: 280.125
  Hydrophobic surface: 404.761  Hydrophilic surface: 129.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.