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ASINEX-ZINC00085725

 MMsINC code: MMs00072312
Type: Neutral
Formula: C18H20N4OS
SMILES:   s1cc(c2c1ncnc2N1CCN(CC1)CCO)-c1ccccc1
InChI:   InChI=1/C18H20N4OS/c23-11-10-21-6-8-22(9-7-21)17-16-15(14-4-2-1-3-5-14)12-24-18(16)20-13-19-17/h1-5,12-13,23H,6-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.451 g/mol  logS: -5.06191  SlogP: 2.4726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138622  Sterimol/B1: 2.32546  Sterimol/B2: 3.10409  Sterimol/B3: 4.24021
  Sterimol/B4: 9.75445  Sterimol/L: 14.6114 
 
 Surface and Volume Properties
  Accessible surface: 541.468  Positive charged surface: 376.804  Negative charged surface: 160.944  Volume: 321.25
  Hydrophobic surface: 413.318  Hydrophilic surface: 128.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00072313
ASINEX-ZINC00085725