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ASINEX-ZINC01363845

 MMsINC code: MMs00247757
Type: Neutral
Formula: C20H22N6O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)Nc1ccccc1C)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C20H22N6O3S/c1-15-5-2-3-7-19(15)22-20(27)16-6-4-12-25(13-16)30(28,29)18-10-8-17(9-11-18)26-14-21-23-24-26/h2-3,5,7-11,14,16H,4,6,12-13H2,1H3,(H,22,27)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=81.4758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.501 g/mol  logS: -3.43265  SlogP: 2.01012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143663  Sterimol/B1: 1.99976  Sterimol/B2: 5.64881  Sterimol/B3: 6.58799
  Sterimol/B4: 6.93918  Sterimol/L: 16.9758 
 
 Surface and Volume Properties
  Accessible surface: 660.194  Positive charged surface: 348.975  Negative charged surface: 277.307  Volume: 381.375
  Hydrophobic surface: 527.947  Hydrophilic surface: 132.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.