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ASINEX-ZINC00924102

 MMsINC code: MMs00222676
Type: Neutral
Formula: C24H22N2O5S2
SMILES:   s1cccc1CN(S(=O)(=O)c1cc2OCCOc2cc1)CC1=Cc2cc(ccc2NC1=O)C
InChI:   InChI=1/C24H22N2O5S2/c1-16-4-6-21-17(11-16)12-18(24(27)25-21)14-26(15-19-3-2-10-32-19)33(28,29)20-5-7-22-23(13-20)31-9-8-30-22/h2-7,10-13H,8-9,14-15H2,1H3,(H,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.581 g/mol  logS: -6.23077  SlogP: 4.32072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0926847  Sterimol/B1: 3.391  Sterimol/B2: 3.64564  Sterimol/B3: 4.69333
  Sterimol/B4: 6.94237  Sterimol/L: 17.0944 
 
 Surface and Volume Properties
  Accessible surface: 640.032  Positive charged surface: 354.019  Negative charged surface: 286.013  Volume: 421.25
  Hydrophobic surface: 516.158  Hydrophilic surface: 123.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.