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ASINEX-ZINC01366372

 MMsINC code: MMs00249008
Type: Neutral
Formula: C17H21F3N2O2S
SMILES:   s1cccc1C(N(C(=O)C(F)(F)F)CC=C)C(=O)NC1CCCCC1
InChI:   InChI=1/C17H21F3N2O2S/c1-2-10-22(16(24)17(18,19)20)14(13-9-6-11-25-13)15(23)21-12-7-4-3-5-8-12/h2,6,9,11-12,14H,1,3-5,7-8,10H2,(H,21,23)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=115.106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.427 g/mol  logS: -4.45462  SlogP: 4.3304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136103  Sterimol/B1: 3.01229  Sterimol/B2: 4.06916  Sterimol/B3: 5.30281
  Sterimol/B4: 6.8012  Sterimol/L: 15.8052 
 
 Surface and Volume Properties
  Accessible surface: 572.582  Positive charged surface: 329.862  Negative charged surface: 242.72  Volume: 327.25
  Hydrophobic surface: 412.344  Hydrophilic surface: 160.238
 
 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: no related molecules available.