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ASINEX-ZINC01346446

 MMsINC code: MMs00241882
Type: Neutral
Formula: C26H28N6O3S2
SMILES:   S(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ncnc2n(ncc12)-c1cc(C)
c(cc1)C
InChI:   InChI=1/C26H28N6O3S2/c1-18-6-9-21(14-19(18)2)32-25-23(15-29-32)26(28-17-27-25)36-16-24(33)30-20-7-10-22(11-8-20)37(34,35)31-12-4-3-5-13-31/h6-11,14-15,17H,3-5,12-13,16H2,1-2H3,(H,30,33)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 536.681 g/mol  logS: -7.99747  SlogP: 4.33774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132682  Sterimol/B1: 3.42937  Sterimol/B2: 3.96691  Sterimol/B3: 4.53419
  Sterimol/B4: 5.07011  Sterimol/L: 27.4177 
 
 Surface and Volume Properties
  Accessible surface: 850.559  Positive charged surface: 543.179  Negative charged surface: 301.129  Volume: 485
  Hydrophobic surface: 659.798  Hydrophilic surface: 190.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.