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ASINEX-ZINC04849050

 MMsINC code: MMs00379441
Type: Neutral
Formula: C23H22N4OS
SMILES:   S(CC(=O)N1CCN(CC1)c1ccccc1)c1nc2c(cc1C#N)cccc2C
InChI:   InChI=1/C23H22N4OS/c1-17-6-5-7-18-14-19(15-24)23(25-22(17)18)29-16-21(28)27-12-10-26(11-13-27)20-8-3-2-4-9-20/h2-9,14H,10-13,16H2,1H3

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Potential Energy
Epot(MMFF94)=158.757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.522 g/mol  logS: -5.75465  SlogP: 3.8558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360897  Sterimol/B1: 2.9399  Sterimol/B2: 3.08341  Sterimol/B3: 4.09121
  Sterimol/B4: 8.94446  Sterimol/L: 18.6203 
 
 Surface and Volume Properties
  Accessible surface: 671.647  Positive charged surface: 398.289  Negative charged surface: 268.047  Volume: 386
  Hydrophobic surface: 513.014  Hydrophilic surface: 158.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.