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ASINEX-ZINC05001529

 MMsINC code: MMs00430771
Type: Neutral
Formula: C23H25FN4OS
SMILES:   S(Cc1ccccc1)c1nnc(n1C)C1CCCN(C1)C(=O)Cc1ccccc1F
InChI:   InChI=1/C23H25FN4OS/c1-27-22(25-26-23(27)30-16-17-8-3-2-4-9-17)19-11-7-13-28(15-19)21(29)14-18-10-5-6-12-20(18)24/h2-6,8-10,12,19H,7,11,13-16H2,1H3/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=66.6874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.544 g/mol  logS: -5.75315  SlogP: 4.82077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440424  Sterimol/B1: 2.21291  Sterimol/B2: 5.25468  Sterimol/B3: 5.71817
  Sterimol/B4: 5.77235  Sterimol/L: 21.7335 
 
 Surface and Volume Properties
  Accessible surface: 721.444  Positive charged surface: 449.869  Negative charged surface: 271.575  Volume: 404.5
  Hydrophobic surface: 627.253  Hydrophilic surface: 94.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.