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ENAMINE-ZINC03170102

 MMsINC code: MMs01293918
Type: Neutral
Formula: C8H15F3N2O2S
SMILES:   S(=O)(=O)(CCN1CCN(CC1)C)C(F)(F)F
InChI:   InChI=1/C8H15F3N2O2S/c1-12-2-4-13(5-3-12)6-7-16(14,15)8(9,10)11/h2-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.28 g/mol  logS: -0.78528  SlogP: 0.5883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673336  Sterimol/B1: 2.95538  Sterimol/B2: 3.17037  Sterimol/B3: 3.57598
  Sterimol/B4: 4.57876  Sterimol/L: 14.2203 
 
 Surface and Volume Properties
  Accessible surface: 433.375  Positive charged surface: 263.173  Negative charged surface: 170.202  Volume: 206.25
  Hydrophobic surface: 258.665  Hydrophilic surface: 174.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01293919
ENAMINE-ZINC03170102