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CHEMBLOCK-ZINC01427749

 MMsINC code: MMs00521990
Type: Neutral
Formula: C22H20N4OS
SMILES:   s1cccc1C(=O)Nc1cc2nc3n(CCN(C3)Cc3ccccc3)c2cc1
InChI:   InChI=1/C22H20N4OS/c27-22(20-7-4-12-28-20)23-17-8-9-19-18(13-17)24-21-15-25(10-11-26(19)21)14-16-5-2-1-3-6-16/h1-9,12-13H,10-11,14-15H2,(H,23,27)

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Potential Energy
Epot(MMFF94)=87.6173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.495 g/mol  logS: -5.09526  SlogP: 5.1651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343572  Sterimol/B1: 2.48267  Sterimol/B2: 3.37974  Sterimol/B3: 4.18317
  Sterimol/B4: 8.27015  Sterimol/L: 19.7792 
 
 Surface and Volume Properties
  Accessible surface: 655.275  Positive charged surface: 374.464  Negative charged surface: 280.811  Volume: 364.75
  Hydrophobic surface: 579.222  Hydrophilic surface: 76.053
 
 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: 0
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Ions/Tautomers related molecules


MMs00521991
CHEMBLOCK-ZINC01427749