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ASINEX-ZINC04861479

 MMsINC code: MMs00388160
Type: Neutral
Formula: C19H27F3N2O3S
SMILES:   s1cccc1C(N(C(=O)C(F)(F)F)CCCOCC)C(=O)NC1CCCCC1
InChI:   InChI=1/C19H27F3N2O3S/c1-2-27-12-7-11-24(18(26)19(20,21)22)16(15-10-6-13-28-15)17(25)23-14-8-4-3-5-9-14/h6,10,13-14,16H,2-5,7-9,11-12H2,1H3,(H,23,25)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=120.614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.496 g/mol  logS: -4.63001  SlogP: 4.571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105756  Sterimol/B1: 3.36738  Sterimol/B2: 5.36301  Sterimol/B3: 5.63063
  Sterimol/B4: 6.0184  Sterimol/L: 19.4718 
 
 Surface and Volume Properties
  Accessible surface: 674.046  Positive charged surface: 430.75  Negative charged surface: 243.297  Volume: 376
  Hydrophobic surface: 523.502  Hydrophilic surface: 150.544
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.