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PEAKDALE-ZINC01496398

 MMsINC code: MMs02610003
Type: Neutral
Formula: C20H20N2O3S
SMILES:   S(c1ccccc1COCc1ccccc1)c1nc(OC)cc(OC)n1
InChI:   InChI=1/C20H20N2O3S/c1-23-18-12-19(24-2)22-20(21-18)26-17-11-7-6-10-16(17)14-25-13-15-8-4-3-5-9-15/h3-12H,13-14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.457 g/mol  logS: -6.34212  SlogP: 4.8946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185218  Sterimol/B1: 2.50277  Sterimol/B2: 5.30238  Sterimol/B3: 7.12201
  Sterimol/B4: 7.14085  Sterimol/L: 16.1251 
 
 Surface and Volume Properties
  Accessible surface: 645.909  Positive charged surface: 424.985  Negative charged surface: 220.924  Volume: 356
  Hydrophobic surface: 553.552  Hydrophilic surface: 92.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.