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ASINEX-ZINC04861482

 MMsINC code: MMs00388163
Type: Neutral
Formula: C16H21F3N2O3S
SMILES:   s1cccc1C(N(C(=O)C(F)(F)F)CCOC)C(=O)NC1CCCC1
InChI:   InChI=1/C16H21F3N2O3S/c1-24-9-8-21(15(23)16(17,18)19)13(12-7-4-10-25-12)14(22)20-11-5-2-3-6-11/h4,7,10-11,13H,2-3,5-6,8-9H2,1H3,(H,20,22)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=134.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.415 g/mol  logS: -3.58581  SlogP: 3.4007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159911  Sterimol/B1: 1.969  Sterimol/B2: 3.61202  Sterimol/B3: 4.65238
  Sterimol/B4: 10.7261  Sterimol/L: 13.29 
 
 Surface and Volume Properties
  Accessible surface: 584.109  Positive charged surface: 366.663  Negative charged surface: 217.446  Volume: 326.5
  Hydrophobic surface: 478.162  Hydrophilic surface: 105.947
 
 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: no related molecules available.