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ASINEX-ZINC00654054

 MMsINC code: MMs00145982
Type: Neutral
Formula: C21H26N2O5S2
SMILES:   S(C)c1ccc(S(=O)(=O)N(CC(=O)N2CCOCC2)c2ccc(OCC)cc2)cc1
InChI:   InChI=1/C21H26N2O5S2/c1-3-28-18-6-4-17(5-7-18)23(16-21(24)22-12-14-27-15-13-22)30(25,26)20-10-8-19(29-2)9-11-20/h4-11H,3,12-16H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.76 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.58 g/mol  logS: -4.87935  SlogP: 2.8613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100948  Sterimol/B1: 2.17652  Sterimol/B2: 3.49177  Sterimol/B3: 4.79149
  Sterimol/B4: 13.9738  Sterimol/L: 15.9687 
 
 Surface and Volume Properties
  Accessible surface: 724.006  Positive charged surface: 462.852  Negative charged surface: 261.155  Volume: 410.25
  Hydrophobic surface: 570.013  Hydrophilic surface: 153.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.