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ASINEX-ZINC04849343

 MMsINC code: MMs00379733
Type: Neutral
Formula: C21H22N2O3S
SMILES:   S(CC(=O)Nc1ccc(OC)cc1)c1nc2c(cc1CC)cc(OC)cc2
InChI:   InChI=1/C21H22N2O3S/c1-4-14-11-15-12-18(26-3)9-10-19(15)23-21(14)27-13-20(24)22-16-5-7-17(25-2)8-6-16/h5-12H,4,13H2,1-3H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.484 g/mol  logS: -6.07896  SlogP: 4.54517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180786  Sterimol/B1: 2.11396  Sterimol/B2: 2.54269  Sterimol/B3: 4.18613
  Sterimol/B4: 9.35446  Sterimol/L: 21.8083 
 
 Surface and Volume Properties
  Accessible surface: 680.082  Positive charged surface: 465.037  Negative charged surface: 209.077  Volume: 364.875
  Hydrophobic surface: 556.082  Hydrophilic surface: 124
 
 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.