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ASINEX-ZINC04964413

 MMsINC code: MMs00413887
Type: Neutral
Formula: C19H18N4OS
SMILES:   s1cccc1C(=O)NCCCNc1nc2c(cc1C#N)cccc2C
InChI:   InChI=1/C19H18N4OS/c1-13-5-2-6-14-11-15(12-20)18(23-17(13)14)21-8-4-9-22-19(24)16-7-3-10-25-16/h2-3,5-7,10-11H,4,8-9H2,1H3,(H,21,23)(H,22,24)

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Potential Energy
Epot(MMFF94)=51.4208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.446 g/mol  logS: -4.54145  SlogP: 3.7084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00595274  Sterimol/B1: 2.33444  Sterimol/B2: 2.38006  Sterimol/B3: 2.51227
  Sterimol/B4: 9.40361  Sterimol/L: 20.2679 
 
 Surface and Volume Properties
  Accessible surface: 637.869  Positive charged surface: 349.589  Negative charged surface: 282.969  Volume: 335.625
  Hydrophobic surface: 490.3  Hydrophilic surface: 147.569
 
 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: no related molecules available.