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CHEMBRIDGE-ZINC02866170

 MMsINC code: MMs00729518
Type: Neutral
Formula: C23H20F3N5O2S
SMILES:   S(CCC(=O)Nc1nn(cc1)Cc1ccc(cc1)C)c1nc(cc(n1)C(F)(F)F)-c1occc1
InChI:   InChI=1/C23H20F3N5O2S/c1-15-4-6-16(7-5-15)14-31-10-8-20(30-31)29-21(32)9-12-34-22-27-17(18-3-2-11-33-18)13-19(28-22)23(24,25)26/h2-8,10-11,13H,9,12,14H2,1H3,(H,29,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.4584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.506 g/mol  logS: -7.84446  SlogP: 6.00742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306849  Sterimol/B1: 2.45565  Sterimol/B2: 2.54397  Sterimol/B3: 5.38417
  Sterimol/B4: 7.67268  Sterimol/L: 24.5466 
 
 Surface and Volume Properties
  Accessible surface: 799.932  Positive charged surface: 405.78  Negative charged surface: 394.152  Volume: 421.625
  Hydrophobic surface: 528.015  Hydrophilic surface: 271.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.