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ASINEX-ZINC05001531

 MMsINC code: MMs00430773
Type: Neutral
Formula: C23H25FN4OS
SMILES:   S(Cc1ccccc1)c1nnc(n1C)C1CCCN(C1)C(=O)Cc1ccc(F)cc1
InChI:   InChI=1/C23H25FN4OS/c1-27-22(25-26-23(27)30-16-18-6-3-2-4-7-18)19-8-5-13-28(15-19)21(29)14-17-9-11-20(24)12-10-17/h2-4,6-7,9-12,19H,5,8,13-16H2,1H3/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=68.8608 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: 0.0444173  Sterimol/B1: 2.1984  Sterimol/B2: 5.49382  Sterimol/B3: 5.74937
  Sterimol/B4: 5.78988  Sterimol/L: 21.9051 
 
 Surface and Volume Properties
  Accessible surface: 721.242  Positive charged surface: 452.308  Negative charged surface: 268.933  Volume: 405
  Hydrophobic surface: 626.169  Hydrophilic surface: 95.073
 
 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.