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COMGENEX-ZINC06727774

 MMsINC code: MMs01196002
Type: Neutral
Formula: C15H19F3N2OS
SMILES:   S1CC(=O)N(CCNC(C)C)C1c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C15H19F3N2OS/c1-10(2)19-6-7-20-13(21)9-22-14(20)11-4-3-5-12(8-11)15(16,17)18/h3-5,8,10,14,19H,6-7,9H2,1-2H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.5431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.39 g/mol  logS: -3.92438  SlogP: 3.6844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14561  Sterimol/B1: 3.82268  Sterimol/B2: 4.69445  Sterimol/B3: 4.82016
  Sterimol/B4: 5.81609  Sterimol/L: 14.1738 
 
 Surface and Volume Properties
  Accessible surface: 560.443  Positive charged surface: 298.41  Negative charged surface: 262.033  Volume: 293.5
  Hydrophobic surface: 326.247  Hydrophilic surface: 234.196
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01196003
COMGENEX-ZINC06727774