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ASINEX-ZINC02064778

MMsINC code: MMs00262563

Type: Neutral
Formula: C20H24N2O5S
SMILES:   S(=O)(=O)(N(CC(=O)NCC=C)c1cc(OC)ccc1OC)c1ccc(cc1)C
InChI:   InChI=1/C20H24N2O5S/c1-5-12-21-20(23)14-22(18-13-16(26-3)8-11-19(18)27-4)28(24,25)17-9-6-15(2)7-10-17/h5-11,13H,1,12,14H2,2-4H3,(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=94.8628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.487 g/mol  logS: -4.36578  SlogP: 2.50972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956084  Sterimol/B1: 3.19747  Sterimol/B2: 3.94224  Sterimol/B3: 4.72614
  Sterimol/B4: 10.192  Sterimol/L: 16.5738 
 
 Surface and Volume Properties
  Accessible surface: 662.381  Positive charged surface: 436.205  Negative charged surface: 226.176  Volume: 377.25
  Hydrophobic surface: 506.096  Hydrophilic surface: 156.285
 
 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.