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ENAMINE-ZINC03407572

 MMsINC code: MMs01423735
Type: Neutral
Formula: C22H19N3OS
SMILES:   s1cc(c2c1N=C(NC2=O)CN1CCc2c(C1)cccc2)-c1ccccc1
InChI:   InChI=1/C22H19N3OS/c26-21-20-18(16-7-2-1-3-8-16)14-27-22(20)24-19(23-21)13-25-11-10-15-6-4-5-9-17(15)12-25/h1-9,14H,10-13H2,(H,23,24,26)

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Potential Energy
Epot(MMFF94)=93.7083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.48 g/mol  logS: -6.4325  SlogP: 4.51317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343999  Sterimol/B1: 3.19277  Sterimol/B2: 3.61078  Sterimol/B3: 4.57532
  Sterimol/B4: 5.19918  Sterimol/L: 18.3978 
 
 Surface and Volume Properties
  Accessible surface: 617.487  Positive charged surface: 359.718  Negative charged surface: 257.769  Volume: 351.875
  Hydrophobic surface: 550.988  Hydrophilic surface: 66.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules


MMs01423736
ENAMINE-ZINC03407572