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ASINEX-ZINC00855373

 MMsINC code: MMs00194769
Type: Neutral
Formula: C22H25N3O2S2
SMILES:   s1cc(nc1Nc1cc(cc(c1)C)C)-c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChI:   InChI=1/C22H25N3O2S2/c1-16-12-17(2)14-19(13-16)23-22-24-21(15-28-22)18-6-8-20(9-7-18)29(26,27)25-10-4-3-5-11-25/h6-9,12-15H,3-5,10-11H2,1-2H3,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.593 g/mol  logS: -6.4873  SlogP: 5.34514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408742  Sterimol/B1: 2.07019  Sterimol/B2: 2.85592  Sterimol/B3: 5.44685
  Sterimol/B4: 6.78076  Sterimol/L: 21.5169 
 
 Surface and Volume Properties
  Accessible surface: 714.395  Positive charged surface: 430.175  Negative charged surface: 284.221  Volume: 398
  Hydrophobic surface: 618.171  Hydrophilic surface: 96.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.