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COMGENEX-ZINC04591901

 MMsINC code: MMs01151037
Type: Neutral
Formula: C16H18F3NOS
SMILES:   S1CCN(C(=O)C2CCCC2)C1c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C16H18F3NOS/c17-16(18,19)13-7-3-6-12(10-13)15-20(8-9-22-15)14(21)11-4-1-2-5-11/h3,6-7,10-11,15H,1-2,4-5,8-9H2/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.386 g/mol  logS: -4.84232  SlogP: 4.8766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141111  Sterimol/B1: 2.3431  Sterimol/B2: 3.32292  Sterimol/B3: 5.4607
  Sterimol/B4: 6.94554  Sterimol/L: 14.0179 
 
 Surface and Volume Properties
  Accessible surface: 524.697  Positive charged surface: 285.824  Negative charged surface: 238.873  Volume: 287.375
  Hydrophobic surface: 359.535  Hydrophilic surface: 165.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.