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PUBCHEM-ZINC01052575

 MMsINC code: MMs02761489
Type: Neutral
Formula: C20H17F3N2OS
SMILES:   s1c(cnc1NC(=O)CCc1ccccc1)Cc1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C20H17F3N2OS/c21-20(22,23)16-8-4-7-15(11-16)12-17-13-24-19(27-17)25-18(26)10-9-14-5-2-1-3-6-14/h1-8,11,13H,9-10,12H2,(H,24,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.429 g/mol  logS: -5.78203  SlogP: 5.63544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050737  Sterimol/B1: 3.91959  Sterimol/B2: 4.06627  Sterimol/B3: 4.22892
  Sterimol/B4: 5.13706  Sterimol/L: 19.7284 
 
 Surface and Volume Properties
  Accessible surface: 649.429  Positive charged surface: 330.265  Negative charged surface: 319.164  Volume: 345
  Hydrophobic surface: 479.372  Hydrophilic surface: 170.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.