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IFLAB-ZINC04275305

 MMsINC code: MMs02034081
Type: Ionized
Formula: C19H21FN3OS+
SMILES:   s1c2c(CC([NH2+]C2(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)/p+1

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Potential Energy
Epot(MMFF94)=70.6982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.461 g/mol  logS: -5.32753  SlogP: 3.45585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602612  Sterimol/B1: 2.89011  Sterimol/B2: 3.94623  Sterimol/B3: 4.32834
  Sterimol/B4: 6.3687  Sterimol/L: 17.3674 
 
 Surface and Volume Properties
  Accessible surface: 597.375  Positive charged surface: 345.668  Negative charged surface: 251.707  Volume: 342.625
  Hydrophobic surface: 421.108  Hydrophilic surface: 176.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02034080
IFLAB-ZINC04275305