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PEAKDALE-ZINC01496399

 MMsINC code: MMs02610004
Type: Neutral
Formula: C21H22N2O4S
SMILES:   S(c1ccccc1COCc1ccc(OC)cc1)c1nc(OC)cc(OC)n1
InChI:   InChI=1/C21H22N2O4S/c1-24-17-10-8-15(9-11-17)13-27-14-16-6-4-5-7-18(16)28-21-22-19(25-2)12-20(23-21)26-3/h4-12H,13-14H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.483 g/mol  logS: -6.3925  SlogP: 4.9032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15414  Sterimol/B1: 4.12963  Sterimol/B2: 5.0453  Sterimol/B3: 5.7347
  Sterimol/B4: 7.70989  Sterimol/L: 17.8319 
 
 Surface and Volume Properties
  Accessible surface: 684.983  Positive charged surface: 480.507  Negative charged surface: 204.476  Volume: 377.625
  Hydrophobic surface: 583.106  Hydrophilic surface: 101.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.