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ENAMINE-ZINC03166330

 MMsINC code: MMs01292745
Type: Neutral
Formula: C12H15F3N2O2S
SMILES:   s1cccc1C(N1CCOCC1)CNC(=O)C(F)(F)F
InChI:   InChI=1/C12H15F3N2O2S/c13-12(14,15)11(18)16-8-9(10-2-1-7-20-10)17-3-5-19-6-4-17/h1-2,7,9H,3-6,8H2,(H,16,18)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=100.1 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.324 g/mol  logS: -2.61004  SlogP: 2.3153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.305445  Sterimol/B1: 2.49724  Sterimol/B2: 3.52791  Sterimol/B3: 3.56475
  Sterimol/B4: 8.72279  Sterimol/L: 11.1963 
 
 Surface and Volume Properties
  Accessible surface: 478.605  Positive charged surface: 263.821  Negative charged surface: 214.784  Volume: 252.75
  Hydrophobic surface: 325.545  Hydrophilic surface: 153.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01292746
ENAMINE-ZINC03166330