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CHEMDIV-ZINC05022568

 MMsINC code: MMs00979519
Type: Neutral
Formula: C22H20FN3OS
SMILES:   s1c2n(nc(c2cc1C(=O)Nc1ccc(cc1)C(C)C)-c1ccccc1F)C
InChI:   InChI=1/C22H20FN3OS/c1-13(2)14-8-10-15(11-9-14)24-21(27)19-12-17-20(25-26(3)22(17)28-19)16-6-4-5-7-18(16)23/h4-13H,1-3H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=114.241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.486 g/mol  logS: -8.29729  SlogP: 6.1758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193909  Sterimol/B1: 2.51587  Sterimol/B2: 4.13012  Sterimol/B3: 4.21204
  Sterimol/B4: 7.7654  Sterimol/L: 19.6619 
 
 Surface and Volume Properties
  Accessible surface: 669.983  Positive charged surface: 382.271  Negative charged surface: 282.326  Volume: 370
  Hydrophobic surface: 571.124  Hydrophilic surface: 98.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.