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CHEMBRIDGE-ZINC04680272

 MMsINC code: MMs00776336
Type: Neutral
Formula: C22H24N4OS
SMILES:   Sc1nnc(n1\N=C/C=C\c1ccccc1OC)-c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C22H24N4OS/c1-22(2,3)18-13-11-17(12-14-18)20-24-25-21(28)26(20)23-15-7-9-16-8-5-6-10-19(16)27-4/h5-15H,1-4H3,(H,25,28)/b9-7-,23-15-

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Potential Energy
Epot(MMFF94)=168.31 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.527 g/mol  logS: -8.76569  SlogP: 5.0872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136104  Sterimol/B1: 3.3309  Sterimol/B2: 3.42953  Sterimol/B3: 4.97533
  Sterimol/B4: 9.87948  Sterimol/L: 14.9728 
 
 Surface and Volume Properties
  Accessible surface: 680.864  Positive charged surface: 403.807  Negative charged surface: 277.057  Volume: 389.875
  Hydrophobic surface: 512.53  Hydrophilic surface: 168.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.