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PUBCHEM-ZINC03729359

 MMsINC code: MMs03060326
Type: Neutral
Formula: C20H19F3N2S
SMILES:   s1cc(c2c1cccc2)C(N1CCNCC1)c1ccccc1C(F)(F)F
InChI:   InChI=1/C20H19F3N2S/c21-20(22,23)17-7-3-1-6-15(17)19(25-11-9-24-10-12-25)16-13-26-18-8-4-2-5-14(16)18/h1-8,13,19,24H,9-12H2/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.446 g/mol  logS: -5.49699  SlogP: 5.3217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.34244  Sterimol/B1: 3.00485  Sterimol/B2: 4.39811  Sterimol/B3: 6.30736
  Sterimol/B4: 6.82066  Sterimol/L: 13.0476 
 
 Surface and Volume Properties
  Accessible surface: 546.208  Positive charged surface: 290.289  Negative charged surface: 253.676  Volume: 332
  Hydrophobic surface: 446.855  Hydrophilic surface: 99.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03060327
PUBCHEM-ZINC03729359