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ASINEX-ZINC00860595

 MMsINC code: MMs00196899
Type: Neutral
Formula: C21H20N2O4S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1cc(OC)ccc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H20N2O4S/c1-27-19-12-8-9-17(15-19)22-21(24)16-23(18-10-4-2-5-11-18)28(25,26)20-13-6-3-7-14-20/h2-15H,16H2,1H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.467 g/mol  logS: -5.16911  SlogP: 3.5292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156206  Sterimol/B1: 4.19607  Sterimol/B2: 4.92537  Sterimol/B3: 5.132
  Sterimol/B4: 6.68284  Sterimol/L: 16.3205 
 
 Surface and Volume Properties
  Accessible surface: 629.017  Positive charged surface: 370.901  Negative charged surface: 258.117  Volume: 365.125
  Hydrophobic surface: 533.921  Hydrophilic surface: 95.096
 
 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.