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ASINEX-ZINC01327659

 MMsINC code: MMs00235880
Type: Neutral
Formula: C22H26N4O5S2
SMILES:   S(=O)(=O)(N1CCC(CC1)c1[nH]c2c(n1)cccc2)c1ccc(S(=O)(=O)N2CCOC
C2)cc1
InChI:   InChI=1/C22H26N4O5S2/c27-32(28,18-5-7-19(8-6-18)33(29,30)26-13-15-31-16-14-26)25-11-9-17(10-12-25)22-23-20-3-1-2-4-21(20)24-22/h1-8,17H,9-16H2,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.605 g/mol  logS: -4.01131  SlogP: 2.1521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772069  Sterimol/B1: 2.54663  Sterimol/B2: 3.44951  Sterimol/B3: 3.85396
  Sterimol/B4: 10.4507  Sterimol/L: 18.9431 
 
 Surface and Volume Properties
  Accessible surface: 727.152  Positive charged surface: 458.596  Negative charged surface: 268.556  Volume: 425.125
  Hydrophobic surface: 564.9  Hydrophilic surface: 162.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules: no related molecules available.