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ASINEX-ZINC00784421

 MMsINC code: MMs00163056
Type: Neutral
Formula: C22H27N3O6S
SMILES:   S(=O)(=O)(N(CC(=O)N1CCC(CC1)C(=O)N)c1ccccc1OC)c1ccc(OC)cc1
InChI:   InChI=1/C22H27N3O6S/c1-30-17-7-9-18(10-8-17)32(28,29)25(19-5-3-4-6-20(19)31-2)15-21(26)24-13-11-16(12-14-24)22(23)27/h3-10,16H,11-15H2,1-2H3,(H2,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.539 g/mol  logS: -3.87706  SlogP: 1.623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0932072  Sterimol/B1: 2.06397  Sterimol/B2: 3.93141  Sterimol/B3: 4.91497
  Sterimol/B4: 11.8515  Sterimol/L: 15.9002 
 
 Surface and Volume Properties
  Accessible surface: 694.667  Positive charged surface: 477.552  Negative charged surface: 217.116  Volume: 415.625
  Hydrophobic surface: 521.182  Hydrophilic surface: 173.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.