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ASINEX-ZINC04849348

 MMsINC code: MMs00379738
Type: Neutral
Formula: C22H24N2O4S
SMILES:   S(CC(=O)Nc1cc(OC)ccc1OC)c1nc2c(cc1CC)cc(OC)cc2
InChI:   InChI=1/C22H24N2O4S/c1-5-14-10-15-11-16(26-2)6-8-18(15)24-22(14)29-13-21(25)23-19-12-17(27-3)7-9-20(19)28-4/h6-12H,5,13H2,1-4H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.59 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.51 g/mol  logS: -6.12934  SlogP: 4.55377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287669  Sterimol/B1: 2.10808  Sterimol/B2: 2.53159  Sterimol/B3: 4.64246
  Sterimol/B4: 10.1585  Sterimol/L: 20.4968 
 
 Surface and Volume Properties
  Accessible surface: 725.526  Positive charged surface: 526.719  Negative charged surface: 192.838  Volume: 388
  Hydrophobic surface: 597.44  Hydrophilic surface: 128.086
 
 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.