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IBS-ZINC05321619

 MMsINC code: MMs01938314
Type: Neutral
Formula: C22H19N5OS
SMILES:   s1c2c(nc1-c1ncccc1C(=O)N1CCN(CC1)c1ncccc1)cccc2
InChI:   InChI=1/C22H19N5OS/c28-22(27-14-12-26(13-15-27)19-9-3-4-10-23-19)16-6-5-11-24-20(16)21-25-17-7-1-2-8-18(17)29-21/h1-11H,12-15H2

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Potential Energy
Epot(MMFF94)=176.623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.494 g/mol  logS: -4.43016  SlogP: 3.7157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144543  Sterimol/B1: 3.04612  Sterimol/B2: 3.08005  Sterimol/B3: 5.17256
  Sterimol/B4: 10.6356  Sterimol/L: 15.0556 
 
 Surface and Volume Properties
  Accessible surface: 637.013  Positive charged surface: 428.984  Negative charged surface: 208.029  Volume: 372
  Hydrophobic surface: 546.966  Hydrophilic surface: 90.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.