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CHEMDIV-ZINC05022650

 MMsINC code: MMs00979548
Type: Neutral
Formula: C23H20FN3OS
SMILES:   s1c2n(nc(c2cc1C(=O)NC1CCCc2c1cccc2)-c1ccccc1F)C
InChI:   InChI=1/C23H20FN3OS/c1-27-23-17(21(26-27)16-10-4-5-11-18(16)24)13-20(29-23)22(28)25-19-12-6-8-14-7-2-3-9-15(14)19/h2-5,7,9-11,13,19H,6,8,12H2,1H3,(H,25,28)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=105.298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.497 g/mol  logS: -7.63783  SlogP: 5.70297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716542  Sterimol/B1: 2.07188  Sterimol/B2: 3.44987  Sterimol/B3: 5.10345
  Sterimol/B4: 9.34464  Sterimol/L: 18.3075 
 
 Surface and Volume Properties
  Accessible surface: 664.628  Positive charged surface: 378.087  Negative charged surface: 280.957  Volume: 373
  Hydrophobic surface: 616.018  Hydrophilic surface: 48.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.