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ASINEX-ZINC04986238

 MMsINC code: MMs00423081
Type: Neutral
Formula: C20H24N2O5S
SMILES:   S(=O)(=O)(N(CCCC(=O)Nc1cc2OCCOc2cc1)c1cc(ccc1)C)C
InChI:   InChI=1/C20H24N2O5S/c1-15-5-3-6-17(13-15)22(28(2,24)25)10-4-7-20(23)21-16-8-9-18-19(14-16)27-12-11-26-18/h3,5-6,8-9,13-14H,4,7,10-12H2,1-2H3,(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.9186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.487 g/mol  logS: -4.10208  SlogP: 2.95112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668525  Sterimol/B1: 2.17134  Sterimol/B2: 2.50607  Sterimol/B3: 5.82009
  Sterimol/B4: 8.45701  Sterimol/L: 19.0258 
 
 Surface and Volume Properties
  Accessible surface: 684.059  Positive charged surface: 450.761  Negative charged surface: 233.299  Volume: 373.75
  Hydrophobic surface: 569.863  Hydrophilic surface: 114.196
 
 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.