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ENAMINE-ZINC02654874

 MMsINC code: MMs01278097
Type: Neutral
Formula: C22H22N4OS
SMILES:   s1cccc1-c1nc2n(nc(c2c(c1)C(=O)NC(C)(C)C)C)-c1ccccc1
InChI:   InChI=1/C22H22N4OS/c1-14-19-16(21(27)24-22(2,3)4)13-17(18-11-8-12-28-18)23-20(19)26(25-14)15-9-6-5-7-10-15/h5-13H,1-4H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=113.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.511 g/mol  logS: -6.82327  SlogP: 4.98572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042027  Sterimol/B1: 2.46815  Sterimol/B2: 2.97628  Sterimol/B3: 3.98856
  Sterimol/B4: 11.4683  Sterimol/L: 17.0634 
 
 Surface and Volume Properties
  Accessible surface: 651.294  Positive charged surface: 356.333  Negative charged surface: 289.196  Volume: 376.375
  Hydrophobic surface: 563.522  Hydrophilic surface: 87.772
 
 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.