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CHEMBRIDGE-ZINC01028073

 MMsINC code: MMs00652409
Type: Neutral
Formula: C20H23N3OS
SMILES:   s1c2c(CCCC2)c(C#N)c1\N=C\c1ccc(N(CC)CC)cc1O
InChI:   InChI=1/C20H23N3OS/c1-3-23(4-2)15-10-9-14(18(24)11-15)13-22-20-17(12-21)16-7-5-6-8-19(16)25-20/h9-11,13,24H,3-8H2,1-2H3/b22-13+

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Potential Energy
Epot(MMFF94)=85.8599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.49 g/mol  logS: -4.93425  SlogP: 4.80092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224171  Sterimol/B1: 2.1563  Sterimol/B2: 2.38165  Sterimol/B3: 4.26444
  Sterimol/B4: 7.05638  Sterimol/L: 18.3854 
 
 Surface and Volume Properties
  Accessible surface: 622.024  Positive charged surface: 426.69  Negative charged surface: 195.334  Volume: 351.75
  Hydrophobic surface: 456.982  Hydrophilic surface: 165.042
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.