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CHEMBRIDGE-ZINC04737105

 MMsINC code: MMs00781291
Type: Neutral
Formula: C19H20N4OS
SMILES:   s1c2c(nc1NC(=O)CN1CCN(CC1)c1ccccc1)cccc2
InChI:   InChI=1/C19H20N4OS/c24-18(21-19-20-16-8-4-5-9-17(16)25-19)14-22-10-12-23(13-11-22)15-6-2-1-3-7-15/h1-9H,10-14H2,(H,20,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.43 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.462 g/mol  logS: -4.6423  SlogP: 3.057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292223  Sterimol/B1: 2.81271  Sterimol/B2: 3.15901  Sterimol/B3: 3.72893
  Sterimol/B4: 6.21769  Sterimol/L: 20.2383 
 
 Surface and Volume Properties
  Accessible surface: 612.452  Positive charged surface: 392.212  Negative charged surface: 220.24  Volume: 333.25
  Hydrophobic surface: 521.409  Hydrophilic surface: 91.043
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00781292
CHEMBRIDGE-ZINC04737105