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ASINEX-ZINC00881218

 MMsINC code: MMs00205869
Type: Neutral
Formula: C22H24N2O3S
SMILES:   S(CC(=O)Nc1cc(OC)ccc1OC)c1nc2c(cc1C)cc(cc2)CC
InChI:   InChI=1/C22H24N2O3S/c1-5-15-6-8-18-16(11-15)10-14(2)22(24-18)28-13-21(25)23-19-12-17(26-3)7-9-20(19)27-4/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)=114.256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.511 g/mol  logS: -6.55288  SlogP: 4.85359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222043  Sterimol/B1: 2.16805  Sterimol/B2: 4.7139  Sterimol/B3: 4.83573
  Sterimol/B4: 7.17317  Sterimol/L: 20.9109 
 
 Surface and Volume Properties
  Accessible surface: 708.848  Positive charged surface: 487.849  Negative charged surface: 215.821  Volume: 382.75
  Hydrophobic surface: 585.604  Hydrophilic surface: 123.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.