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PUBCHEM-ZINC06014648

 MMsINC code: MMs03488859
Type: Neutral
Formula: C22H18N4OS
SMILES:   s1c2c(nc1N\N=C(/C)\c1ccc(NC(=O)c3ccccc3)cc1)cccc2
InChI:   InChI=1/C22H18N4OS/c1-15(25-26-22-24-19-9-5-6-10-20(19)28-22)16-11-13-18(14-12-16)23-21(27)17-7-3-2-4-8-17/h2-14H,1H3,(H,23,27)(H,24,26)/b25-15-

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Potential Energy
Epot(MMFF94)=122.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.479 g/mol  logS: -6.56991  SlogP: 5.3847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360198  Sterimol/B1: 1.969  Sterimol/B2: 3.37516  Sterimol/B3: 4.08142
  Sterimol/B4: 10.4743  Sterimol/L: 20.1943 
 
 Surface and Volume Properties
  Accessible surface: 674.521  Positive charged surface: 355.977  Negative charged surface: 318.544  Volume: 365.125
  Hydrophobic surface: 581.962  Hydrophilic surface: 92.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.