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ASINEX-ZINC00925557

 MMsINC code: MMs00223322
Type: Neutral
Formula: C26H28N2O4S2
SMILES:   s1cccc1CN(S(=O)(=O)c1ccc(cc1)C(C)(C)C)CC1=Cc2cc(OC)ccc2NC1=O
InChI:   InChI=1/C26H28N2O4S2/c1-26(2,3)20-7-10-23(11-8-20)34(30,31)28(17-22-6-5-13-33-22)16-19-14-18-15-21(32-4)9-12-24(18)27-25(19)29/h5-15H,16-17H2,1-4H3,(H,27,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.2029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.652 g/mol  logS: -7.57721  SlogP: 5.5472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130402  Sterimol/B1: 3.91302  Sterimol/B2: 4.29653  Sterimol/B3: 6.56515
  Sterimol/B4: 9.23392  Sterimol/L: 15.9275 
 
 Surface and Volume Properties
  Accessible surface: 726.804  Positive charged surface: 432.596  Negative charged surface: 294.207  Volume: 458
  Hydrophobic surface: 577.276  Hydrophilic surface: 149.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.