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CHEMBRIDGE-ZINC04033112

 MMsINC code: MMs00760216
Type: Neutral
Formula: C18H14N4OS
SMILES:   s1cccc1C(=O)Nc1cc(ccc1C)-c1nc2n(c1)C=CC=N2
InChI:   InChI=1/C18H14N4OS/c1-12-5-6-13(15-11-22-8-3-7-19-18(22)21-15)10-14(12)20-17(23)16-4-2-9-24-16/h2-11H,1H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=84.9834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.403 g/mol  logS: -5.39541  SlogP: 4.35892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00868938  Sterimol/B1: 2.39545  Sterimol/B2: 2.53292  Sterimol/B3: 2.84217
  Sterimol/B4: 8.98441  Sterimol/L: 17.7256 
 
 Surface and Volume Properties
  Accessible surface: 573.406  Positive charged surface: 299.936  Negative charged surface: 273.469  Volume: 309.125
  Hydrophobic surface: 452.442  Hydrophilic surface: 120.964
 
 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: no related molecules available.