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ENAMINE-ZINC05577999

 MMsINC code: MMs01625101
Type: Neutral
Formula: C24H21N3S
SMILES:   s1c2c(nc1/C(=C/c1cc(n(c1C)-c1ccc(cc1C)C)C)/C#N)cccc2
InChI:   InChI=1/C24H21N3S/c1-15-9-10-22(16(2)11-15)27-17(3)12-19(18(27)4)13-20(14-25)24-26-21-7-5-6-8-23(21)28-24/h5-13H,1-4H3/b20-13+

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Potential Energy
Epot(MMFF94)=122.194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.519 g/mol  logS: -5.95831  SlogP: 6.38486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433846  Sterimol/B1: 3.23919  Sterimol/B2: 3.83342  Sterimol/B3: 4.55493
  Sterimol/B4: 6.42292  Sterimol/L: 20.5537 
 
 Surface and Volume Properties
  Accessible surface: 670.87  Positive charged surface: 363.707  Negative charged surface: 307.163  Volume: 385.25
  Hydrophobic surface: 582.375  Hydrophilic surface: 88.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.