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IBS-ZINC02329738

 MMsINC code: MMs01834066
Type: Neutral
Formula: C20H22N4OS
SMILES:   Sc1nnc(n1\N=C/c1ccc(cc1)C(C)(C)C)-c1ccc(OC)cc1
InChI:   InChI=1/C20H22N4OS/c1-20(2,3)16-9-5-14(6-10-16)13-21-24-18(22-23-19(24)26)15-7-11-17(25-4)12-8-15/h5-13H,1-4H3,(H,23,26)/b21-13-

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Potential Energy
Epot(MMFF94)=201.187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.489 g/mol  logS: -8.25987  SlogP: 4.4221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165134  Sterimol/B1: 2.01208  Sterimol/B2: 4.42882  Sterimol/B3: 4.72542
  Sterimol/B4: 9.02789  Sterimol/L: 16.0681 
 
 Surface and Volume Properties
  Accessible surface: 605.097  Positive charged surface: 355.986  Negative charged surface: 249.111  Volume: 356.125
  Hydrophobic surface: 424.193  Hydrophilic surface: 180.904
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.