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ASINEX-ZINC01431501

 MMsINC code: MMs00254517
Type: Neutral
Formula: C23H20N2O3S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)Cc1ccncc1)c1c2c(cccc2)c(OC)cc1
InChI:   InChI=1/C23H20N2O3S/c1-28-22-10-11-23(21-5-3-2-4-20(21)22)29(26,27)25-19-8-6-17(7-9-19)16-18-12-14-24-15-13-18/h2-15,25H,16H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.06 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.49 g/mol  logS: -5.83322  SlogP: 4.63497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142462  Sterimol/B1: 2.01642  Sterimol/B2: 3.2904  Sterimol/B3: 6.04579
  Sterimol/B4: 8.88781  Sterimol/L: 16.0594 
 
 Surface and Volume Properties
  Accessible surface: 649.287  Positive charged surface: 415.819  Negative charged surface: 226.119  Volume: 374
  Hydrophobic surface: 555.131  Hydrophilic surface: 94.156
 
 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.