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IFLAB-ZINC04275305

 MMsINC code: MMs02034080
Type: Neutral
Formula: C19H20FN3OS
SMILES:   s1c2c(CC(NC2(C)C)(C)C)c(C#N)c1NC(=O)c1cc(F)ccc1
InChI:   InChI=1/C19H20FN3OS/c1-18(2)9-13-14(10-21)17(25-15(13)19(3,4)23-18)22-16(24)11-6-5-7-12(20)8-11/h5-8,23H,9H2,1-4H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.453 g/mol  logS: -5.35192  SlogP: 4.48205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528372  Sterimol/B1: 3.79208  Sterimol/B2: 3.8168  Sterimol/B3: 4.11444
  Sterimol/B4: 6.04961  Sterimol/L: 17.2387 
 
 Surface and Volume Properties
  Accessible surface: 586.699  Positive charged surface: 327.785  Negative charged surface: 258.915  Volume: 335
  Hydrophobic surface: 409.139  Hydrophilic surface: 177.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02034081
IFLAB-ZINC04275305