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ASINEX-ZINC00800205

 MMsINC code: MMs00169702
Type: Neutral
Formula: C18H23F3N2O3S
SMILES:   s1cccc1C(N(CC1OCCC1)C(=O)C(F)(F)F)C(=O)NC1CCCC1
InChI:   InChI=1/C18H23F3N2O3S/c19-18(20,21)17(25)23(11-13-7-3-9-26-13)15(14-8-4-10-27-14)16(24)22-12-5-1-2-6-12/h4,8,10,12-13,15H,1-3,5-7,9,11H2,(H,22,24)/t13-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=145.556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.453 g/mol  logS: -4.13819  SlogP: 3.9333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137866  Sterimol/B1: 2.46443  Sterimol/B2: 4.43872  Sterimol/B3: 4.75104
  Sterimol/B4: 8.10113  Sterimol/L: 16.0231 
 
 Surface and Volume Properties
  Accessible surface: 602.675  Positive charged surface: 377.816  Negative charged surface: 224.858  Volume: 348
  Hydrophobic surface: 484.649  Hydrophilic surface: 118.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.