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ASINEX-ZINC00667592

 MMsINC code: MMs00147229
Type: Neutral
Formula: C20H25N3O5S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NCc1cccnc1)c1cc(OC)ccc1OC
InChI:   InChI=1/C20H25N3O5S/c1-27-17-5-6-18(28-2)19(12-17)29(25,26)23-10-7-16(8-11-23)20(24)22-14-15-4-3-9-21-13-15/h3-6,9,12-13,16H,7-8,10-11,14H2,1-2H3,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.502 g/mol  logS: -2.39039  SlogP: 2.0823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138895  Sterimol/B1: 2.42778  Sterimol/B2: 4.27688  Sterimol/B3: 5.17924
  Sterimol/B4: 9.38857  Sterimol/L: 17.1985 
 
 Surface and Volume Properties
  Accessible surface: 670.881  Positive charged surface: 491.541  Negative charged surface: 179.339  Volume: 382.25
  Hydrophobic surface: 545.391  Hydrophilic surface: 125.49
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.