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PUBCHEM-ZINC03051006

 MMsINC code: MMs02986474
Type: Neutral
Formula: C21H14F3NS2
SMILES:   s1c2c(nc1-c1ccc(cc1)CSc1cc(ccc1)C(F)(F)F)cccc2
InChI:   InChI=1/C21H14F3NS2/c22-21(23,24)16-4-3-5-17(12-16)26-13-14-8-10-15(11-9-14)20-25-18-6-1-2-7-19(18)27-20/h1-12H,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.0505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.476 g/mol  logS: -8.6015  SlogP: 7.8523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383221  Sterimol/B1: 2.97392  Sterimol/B2: 3.2766  Sterimol/B3: 4.44594
  Sterimol/B4: 4.88706  Sterimol/L: 21.6101 
 
 Surface and Volume Properties
  Accessible surface: 647.4  Positive charged surface: 272.081  Negative charged surface: 375.319  Volume: 347.25
  Hydrophobic surface: 484.906  Hydrophilic surface: 162.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.