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ASINEX-ZINC02863510

 MMsINC code: MMs00279679
Type: Neutral
Formula: C17H17F3N4O2S
SMILES:   s1c2c(nc1NC1(NC(=O)N(C1=O)C1CCCCC1)C(F)(F)F)cccc2
InChI:   InChI=1/C17H17F3N4O2S/c18-17(19,20)16(22-14-21-11-8-4-5-9-12(11)27-14)13(25)24(15(26)23-16)10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H,21,22)(H,23,26)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=62.8328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.409 g/mol  logS: -5.52223  SlogP: 4.2712  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0800276  Sterimol/B1: 3.4026  Sterimol/B2: 3.59366  Sterimol/B3: 4.15844
  Sterimol/B4: 8.45637  Sterimol/L: 14.9112 
 
 Surface and Volume Properties
  Accessible surface: 558.832  Positive charged surface: 299.105  Negative charged surface: 259.728  Volume: 320.875
  Hydrophobic surface: 348.244  Hydrophilic surface: 210.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.