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IBS-ZINC05562024

 MMsINC code: MMs01956113
Type: Neutral
Formula: C22H20N4OS
SMILES:   S(CC(=O)Nc1ccc(cc1)C)C=1n2ncc(c2N=C(C=1)C)-c1ccccc1
InChI:   InChI=1/C22H20N4OS/c1-15-8-10-18(11-9-15)25-20(27)14-28-21-12-16(2)24-22-19(13-23-26(21)22)17-6-4-3-5-7-17/h3-13H,14H2,1-2H3,(H,25,27)

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Potential Energy
Epot(MMFF94)=131.121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.495 g/mol  logS: -7.15397  SlogP: 5.13482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133499  Sterimol/B1: 2.95218  Sterimol/B2: 3.31265  Sterimol/B3: 3.68171
  Sterimol/B4: 6.36002  Sterimol/L: 22.607 
 
 Surface and Volume Properties
  Accessible surface: 694.932  Positive charged surface: 406.194  Negative charged surface: 288.738  Volume: 372.5
  Hydrophobic surface: 589.861  Hydrophilic surface: 105.071
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.