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IBS-ZINC02329739

 MMsINC code: MMs01834067
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)=136.841 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: 0.0694284  Sterimol/B1: 3.50972  Sterimol/B2: 4.07154  Sterimol/B3: 6.96704
  Sterimol/B4: 7.47541  Sterimol/L: 16.0443 
 
 Surface and Volume Properties
  Accessible surface: 649.866  Positive charged surface: 381.834  Negative charged surface: 268.032  Volume: 360.125
  Hydrophobic surface: 473.623  Hydrophilic surface: 176.243
 
 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.