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PUBCHEM-ZINC00692303

 MMsINC code: MMs02729238
Type: Neutral
Formula: C16H15F3N2O2S
SMILES:   S1CCN(C(=O)Nc2ccccc2C(F)(F)F)C1c1oc(cc1)C
InChI:   InChI=1/C16H15F3N2O2S/c1-10-6-7-13(23-10)14-21(8-9-24-14)15(22)20-12-5-3-2-4-11(12)16(17,18)19/h2-7,14H,8-9H2,1H3,(H,20,22)/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.368 g/mol  logS: -5.23306  SlogP: 5.29332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219756  Sterimol/B1: 2.40703  Sterimol/B2: 2.49334  Sterimol/B3: 6.13362
  Sterimol/B4: 8.5576  Sterimol/L: 13.1953 
 
 Surface and Volume Properties
  Accessible surface: 567.33  Positive charged surface: 285.46  Negative charged surface: 281.87  Volume: 298
  Hydrophobic surface: 416.441  Hydrophilic surface: 150.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.