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PUBCHEM-ZINC06271065

 MMsINC code: MMs03651252
Type: Neutral
Formula: C22H17F3N4O3S2
SMILES:   s1cccc1C=1NC2=NC(SCC(=O)Nc3ccccc3OCC)=NC(=O)C2=C(C=1)C(F)(F)
F
InChI:   InChI=1/C22H17F3N4O3S2/c1-2-32-15-7-4-3-6-13(15)26-17(30)11-34-21-28-19-18(20(31)29-21)12(22(23,24)25)10-14(27-19)16-8-5-9-33-16/h3-10H,2,11H2,1H3,(H,26,30)(H,27,28,29,31)

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Potential Energy
Epot(MMFF94)=89.5155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.529 g/mol  logS: -8.20074  SlogP: 5.0363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0122453  Sterimol/B1: 2.3485  Sterimol/B2: 2.48359  Sterimol/B3: 4.46055
  Sterimol/B4: 8.65101  Sterimol/L: 22.235 
 
 Surface and Volume Properties
  Accessible surface: 753.351  Positive charged surface: 362.697  Negative charged surface: 390.654  Volume: 412.125
  Hydrophobic surface: 475.338  Hydrophilic surface: 278.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.