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PUBCHEM-ZINC04281266

 MMsINC code: MMs03110557
Type: Neutral
Formula: C19H20FN3OS
SMILES:   s1c2c(CC(NC2(C)C)(C)C)c(C#N)c1NC(=O)c1ccccc1F
InChI:   InChI=1/C19H20FN3OS/c1-18(2)9-12-13(10-21)17(25-15(12)19(3,4)23-18)22-16(24)11-7-5-6-8-14(11)20/h5-8,23H,9H2,1-4H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=87.8845 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: 0.053149  Sterimol/B1: 3.7924  Sterimol/B2: 3.82614  Sterimol/B3: 4.13497
  Sterimol/B4: 6.04139  Sterimol/L: 17.2309 
 
 Surface and Volume Properties
  Accessible surface: 587.77  Positive charged surface: 334.164  Negative charged surface: 253.607  Volume: 334.875
  Hydrophobic surface: 411.026  Hydrophilic surface: 176.744
 
 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


MMs03110558
PUBCHEM-ZINC04281266